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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,723 | 5.96666 | 0.81296 | 0.76257 | 1.3311 | 77.1 | -0.2442 | 0.0804 | 0.3246 | 1,569.2658 | 0.187291 | -366.232454 | -366.222755 | -366.221811 | -366.267714 | 34.092 | CCOCC1NC1C | CCOCC1NC1C | true | CCCCC1CC1C | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
72,457 | 2.54806 | 1.85986 | 1.46389 | 1.3001 | 82.36 | -0.2332 | 0.0236 | 0.2568 | 1,000.474 | 0.184938 | -387.119428 | -387.111831 | -387.110887 | -387.150826 | 31.615 | CC12CC(CO1)C=CC2 | CC12CC=CC(CO1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2COC(C1)C2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
71,036 | 3.83514 | 1.65477 | 1.36293 | 1.1916 | 75 | -0.2224 | 0.0828 | 0.3052 | 952.1214 | 0.1494 | -401.841644 | -401.834945 | -401.834001 | -401.872181 | 28.397 | OC12CC34CCN(C13)C24 | OC12CC34CCN(C13)C24 | true | CC12CC34CCC(C13)C24 | C1CC23CC4C2N1C43 | 123.155 | 30.8988 | -0.4223 | 2 | 1 |
91,833 | 3.13051 | 1.27129 | 1.06179 | 4.8792 | 77.23 | -0.2611 | 0.0185 | 0.2796 | 1,172.5054 | 0.147938 | -401.958032 | -401.949851 | -401.948906 | -401.990817 | 31.33 | CC1CC2CC2(O1)C#N | CC1CC2CC2(C#N)O1 | false | CCC12CC(C)CC1C2 | C1CC2CC2O1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
92,169 | 2.22318 | 2.09585 | 1.48255 | 0.6851 | 77.41 | -0.227 | 0.0836 | 0.3106 | 985.2366 | 0.171589 | -403.109211 | -403.101284 | -403.10034 | -403.141052 | 31.772 | CC1OC2CN3C2C13C | CC1OC2CN3C2C13C | true | CC1CC2CC3C2C13C | C1OC2CN3C1C23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
70,131 | 2.37443 | 1.97938 | 1.26065 | 2.2965 | 73.55 | -0.2323 | -0.0323 | 0.2 | 998.6392 | 0.136064 | -418.007774 | -417.999749 | -417.998805 | -418.040551 | 30.239 | CC12CN1C=NCC2=O | CC12CN1C=NCC2=O | true | CC1CCCC2CC12C | O=C1CN=CN2CC12 | 124.143 | 33.477 | -0.3283 | 3 | 0 |
52,989 | 3.34248 | 1.00772 | 0.84098 | 4.346 | 76.69 | -0.2462 | -0.004 | 0.2422 | 1,364.8751 | 0.110783 | -420.599313 | -420.590715 | -420.589771 | -420.634585 | 30.272 | CC#CC12CC1OC2=O | CC#CC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 122.123 | 30.38 | 0.3252 | 2 | 0 |
72,172 | 2.27874 | 2.11659 | 1.66095 | 1.2033 | 80.29 | -0.2519 | 0.0773 | 0.3292 | 941.675 | 0.186321 | -387.096495 | -387.089439 | -387.088495 | -387.127298 | 30.425 | OC12CC3CC1CCC23 | OC12CC3CC1CCC32 | false | CC12CC3CC1CCC32 | C1CC2C3CC1C2C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
81,482 | 3.11992 | 1.47609 | 1.39696 | 1.6491 | 80.66 | -0.2426 | 0.0837 | 0.3262 | 1,052.3172 | 0.184981 | -387.055684 | -387.04837 | -387.047425 | -387.086975 | 30.54 | CC1C2OC1C1CCC21 | CC1C2OC1C1CCC12 | false | CC1C2CC1C1CCC21 | C1C2OC1C1CCC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
29,683 | 2.46409 | 2.03026 | 1.12089 | 1.4629 | 66.18 | -0.2671 | -0.0525 | 0.2146 | 995.5637 | 0.1028 | -470.07273 | -470.065126 | -470.064182 | -470.105322 | 27.404 | CN1C(=O)OC=NC1=N | Cn1c(=N)ncoc1=O | false | CC1CCCC(C)C1C | N=c1ncoc(=O)[nH]1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
129,399 | 2.79729 | 1.58441 | 1.01384 | 4.1176 | 67.16 | -0.2357 | -0.05 | 0.1856 | 1,078.3807 | 0.102252 | -466.162225 | -466.154276 | -466.153332 | -466.194596 | 30.223 | NC(=N)C1=NON=C1N | N=C(N)c1nonc1N | false | CC(C)C1CCCC1C | c1cnon1 | 127.107 | 29.7265 | -1.06413 | 5 | 3 |
98,465 | 2.12921 | 1.35259 | 0.95605 | 3.3627 | 84.08 | -0.2413 | 0.036 | 0.2774 | 1,338.626 | 0.193181 | -404.378656 | -404.36818 | -404.367236 | -404.414711 | 37.933 | CCC1(CC1)C(=O)NC | CCC1(C(=O)NC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
52,673 | 2.67691 | 1.01128 | 0.8184 | 1.5612 | 86.89 | -0.2415 | 0.0565 | 0.298 | 1,486.8329 | 0.17934 | -387.055245 | -387.044488 | -387.043544 | -387.092413 | 38.81 | CC#CC(C)C1(O)CC1 | CC#CC(C)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
116,974 | 5.14402 | 0.45444 | 0.43989 | 3.9355 | 87.65 | -0.2452 | 0.0266 | 0.2718 | 2,510.0403 | 0.169152 | -403.154126 | -403.143177 | -403.142233 | -403.193959 | 36.786 | CCCC#CCNC=O | CCCC#CCNC=O | true | CCCCCCCCC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
99,555 | 2.24769 | 1.2043 | 0.93727 | 1.1748 | 83.92 | -0.259 | 0.0294 | 0.2884 | 1,327.5714 | 0.154545 | -385.808842 | -385.798147 | -385.797203 | -385.844511 | 38.413 | COC(C#C)C(C)C#C | C#CC(C)C(C#C)OC | false | CCC(C)C(CC)CC | 122.167 | 37.627 | 0.9039 | 1 | 0 | |
40,030 | 3.54913 | 1.61639 | 1.51644 | 0.592 | 74.48 | -0.223 | 0.0783 | 0.3013 | 936.1741 | 0.149408 | -401.880478 | -401.873835 | -401.872891 | -401.911257 | 27.844 | C1CC11OC2CN3C2C13 | C1C2OC3(CC3)C3C2N13 | false | C1C2CC3(CC3)C3C1C23 | C1C2OC3(CC3)C3C2N13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
41,374 | 2.37556 | 1.79869 | 1.72477 | 1.4991 | 80.33 | -0.2453 | 0.0802 | 0.3255 | 966.2872 | 0.185023 | -387.062546 | -387.055134 | -387.05419 | -387.094244 | 30.435 | C1CC23CCC12COC3 | C1CC23CCC12COC3 | true | C1CC23CCC2(C1)CC3 | C1CC23CCC12COC3 | 124.183 | 34.153 | 1.577 | 1 | 0 |
115,625 | 2.5269 | 1.16156 | 0.96011 | 1.8335 | 83.01 | -0.2388 | 0.0651 | 0.3038 | 1,361.8193 | 0.193038 | -404.312077 | -404.302305 | -404.30136 | -404.346974 | 36.008 | CCC1OCC11NC1C | CCC1OCC12NC2C | false | CCC1CCC12CC2C | C1NC12COC2 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
39,144 | 3.49351 | 1.39751 | 1.24666 | 3.4743 | 71.3 | -0.2436 | 0.0666 | 0.3102 | 1,041.3298 | 0.1492 | -439.03354 | -439.026163 | -439.025219 | -439.065699 | 28.527 | C1OCC11OCC2NC12 | C1OC2(COC2)C2NC12 | false | C1CC2(C1)CCC1CC12 | C1OC2(COC2)C2NC12 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
47,202 | 2.62164 | 1.70112 | 1.14768 | 3.7958 | 75.58 | -0.2422 | -0.0291 | 0.2131 | 1,058.8788 | 0.136366 | -421.836065 | -421.828397 | -421.827453 | -421.868438 | 29.489 | O=C1CCC=CC11CO1 | O=C1CCC=CC12CO2 | false | CC1CCCCC12CC2 | O=C1CCC=CC12CO2 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
99,532 | 2.25102 | 1.21567 | 0.83842 | 6.5906 | 76.6 | -0.2627 | 0.0106 | 0.2733 | 1,355.345 | 0.147182 | -398.150224 | -398.140084 | -398.139139 | -398.185777 | 35.521 | CC(C#N)C(CN)C#N | CC(C#N)C(C#N)CN | false | CCC(C)C(CC)CC | 123.159 | 32.9344 | 0.24456 | 3 | 1 | |
73,933 | 2.65258 | 1.2396 | 0.92083 | 2.0018 | 88.14 | -0.2125 | 0.0268 | 0.2393 | 1,329.1006 | 0.182304 | -387.087581 | -387.078301 | -387.077357 | -387.122622 | 33.84 | CC1=C(COC1)C1CC1 | CC1=C(C2CC2)COC1 | false | CC1CCCC1C1CC1 | C1=C(C2CC2)COC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
106,983 | 2.92785 | 1.33526 | 1.04813 | 1.9605 | 68.9 | -0.2435 | -0.0337 | 0.2097 | 1,159.7261 | 0.133642 | -458.933884 | -458.924918 | -458.923973 | -458.967911 | 32.421 | CC1C2OC2(CO)C1=O | CC1C(=O)C2(CO)OC12 | false | CCC12CC1C(C)C2C | O=C1CC2OC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
890 | 6.90575 | 2.29329 | 1.72565 | 5.1829 | 48.82 | -0.1911 | 0.0466 | 0.2378 | 659.6148 | 0.07952 | -376.620836 | -376.614507 | -376.613563 | -376.65086 | 22.864 | NC1=CNC(=O)O1 | Nc1c[nH]c(=O)o1 | false | CC1CCC(C)C1 | O=c1[nH]cco1 | 100.077 | 23.7411 | -0.4499 | 3 | 2 |
102,463 | 2.43236 | 0.95759 | 0.84621 | 3.2548 | 86.98 | -0.2378 | 0.0368 | 0.2745 | 1,562.6233 | 0.215669 | -405.595126 | -405.583435 | -405.582491 | -405.633085 | 40.896 | CCC(CC)C(=O)NC | CCC(CC)C(=O)NC | true | CCC(C)C(CC)CC | 129.203 | 38.1387 | 1.1686 | 1 | 1 | |
115,261 | 3.30177 | 0.94009 | 0.76077 | 5.4176 | 81.92 | -0.2576 | -0.0379 | 0.2197 | 1,451.9108 | 0.148448 | -401.978083 | -401.969239 | -401.968295 | -402.012159 | 32.149 | OCC1CCC(=C1)C#N | N#CC1=CC(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 123.155 | 33.5058 | 0.83868 | 2 | 1 |
38,804 | 3.27207 | 1.94997 | 1.68139 | 0.8087 | 70.04 | -0.227 | 0.0116 | 0.2386 | 840.6911 | 0.141485 | -417.990433 | -417.984633 | -417.983688 | -418.020286 | 24.922 | C1C2NC3C2N=COC13 | C1=NC2C3CC(O1)C2N3 | false | C1CC2CC3CC2C3C1 | C1=NC2C3CC(O1)C2N3 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
130,807 | 8.11467 | 0.65034 | 0.60208 | 1.3279 | 79.23 | -0.2675 | -0.0838 | 0.1837 | 1,669.5506 | 0.077093 | -435.454833 | -435.44714 | -435.446196 | -435.488472 | 26.15 | O=CC#CC1=CON=C1 | O=CC#Cc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.095 | 29.445 | 0.225 | 3 | 0 |
118,641 | 2.6943 | 0.71265 | 0.59133 | 0.4798 | 95.99 | -0.2581 | 0.0538 | 0.3119 | 2,013.3414 | 0.226125 | -352.340918 | -352.329227 | -352.328283 | -352.378388 | 42.097 | CCCC(CCC)C#C | C#CC(CCC)CCC | false | CCCC(CC)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
68,458 | 2.40878 | 2.04369 | 1.34356 | 3.6504 | 71.45 | -0.231 | 0.0191 | 0.25 | 975.9798 | 0.14916 | -439.114941 | -439.107174 | -439.10623 | -439.146892 | 30.486 | CC12CC(CNC1=O)O2 | CC12CC(CNC1=O)O2 | true | CC1CCC2CC1(C)C2 | O=C1NCC2CC1O2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
20,320 | 6.0197 | 1.3638 | 1.21665 | 1.5738 | 60.35 | -0.2808 | -0.031 | 0.2497 | 940.8601 | 0.083719 | -377.485798 | -377.478915 | -377.477971 | -377.518127 | 24.148 | C#CCC1=NC=NO1 | C#CCc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 108.1 | 26.835 | 0.2453 | 3 | 0 |
20,852 | 3.34397 | 1.8773 | 1.30358 | 0.8655 | 62.79 | -0.2302 | 0.0038 | 0.234 | 923.3586 | 0.120338 | -395.993874 | -395.986201 | -395.985257 | -396.026347 | 27.69 | CCC1=NNN=C1O | CCc1n[nH]nc1O | false | CCC1CCCC1C | c1cn[nH]n1 | 113.12 | 27.4255 | 0.0727 | 3 | 2 |
125,222 | 4.29178 | 0.9899 | 0.86374 | 2.3121 | 83.86 | -0.2197 | 0.0296 | 0.2494 | 1,384.1986 | 0.160772 | -382.090973 | -382.082306 | -382.081362 | -382.125204 | 32.072 | CC1=CC(=NN1)C1CC1 | Cc1cc(C2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)n[nH]1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
44,693 | 3.31883 | 1.40557 | 1.19826 | 3.2341 | 67.1 | -0.2294 | -0.0474 | 0.182 | 1,021.8359 | 0.113518 | -453.96647 | -453.959101 | -453.958157 | -453.999098 | 27.871 | N=C1NC2C(CC2=O)O1 | N=C1NC2C(=O)CC2O1 | false | CC1CC2CC(C)C2C1 | N=C1NC2C(=O)CC2O1 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
37,172 | 3.28634 | 1.77097 | 1.59249 | 1.3665 | 81.73 | -0.2193 | 0.0819 | 0.3012 | 929.6701 | 0.174567 | -365.910316 | -365.904012 | -365.903068 | -365.940398 | 28.285 | C1C2C3CC4(CCC34)N12 | C1CC23CC(C4CN42)C13 | false | C1CC23CC(C4CC42)C13 | C1CC23CC(C4CN42)C13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
355 | 10.0137 | 2.20959 | 1.83112 | 5.2806 | 45.79 | -0.2505 | -0.0726 | 0.178 | 633.9378 | 0.083118 | -322.454079 | -322.447243 | -322.446299 | -322.485128 | 21.909 | CNC(=O)C=O | CNC(=O)C=O | true | CCC(C)CC | 87.078 | 20.1307 | -1.0687 | 2 | 1 | |
78,446 | 3.2584 | 1.44631 | 1.25504 | 2.609 | 64.14 | -0.25 | -0.0121 | 0.2379 | 989.655 | 0.112458 | -457.707527 | -457.700539 | -457.699595 | -457.738778 | 27.759 | OC1C2C1C1OC2C1=O | O=C1C2OC1C1C(O)C21 | false | CC1C2CC1C1C(C)C21 | O=C1C2OC1C1CC21 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
746 | 9.51162 | 3.77655 | 2.75015 | 3.1995 | 47.14 | -0.2624 | 0.0091 | 0.2716 | 463.9201 | 0.0876 | -281.495234 | -281.490084 | -281.48914 | -281.523946 | 17.404 | CN1C=NC=N1 | Cn1cncn1 | false | CC1CCCC1 | c1nc[nH]n1 | 83.094 | 21.003 | -0.1849 | 3 | 0 |
10,259 | 2.27081 | 2.1261 | 1.14555 | 3.8985 | 71.46 | -0.2414 | -0.0023 | 0.2391 | 1,020.9438 | 0.127869 | -342.733807 | -342.724837 | -342.723893 | -342.767185 | 32.034 | CN(C)C(C#C)C#N | C#CC(C#N)N(C)C | false | CCC(CC)C(C)C | 108.144 | 31.921 | 0.07338 | 2 | 0 | |
106,613 | 2.59408 | 1.55626 | 1.32257 | 3.185 | 71.04 | -0.2467 | -0.0184 | 0.2283 | 1,031.2437 | 0.149026 | -439.066499 | -439.058535 | -439.057591 | -439.09906 | 30.682 | OCC12CCC(N1)C2=O | O=C1C2CCC1(CO)N2 | false | CCC12CCC(C1)C2C | O=C1C2CCC1N2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
9,493 | 3.07247 | 1.65602 | 1.52653 | 3.1731 | 65.15 | -0.2649 | 0.0175 | 0.2824 | 912.4814 | 0.129948 | -379.906551 | -379.898217 | -379.897273 | -379.939352 | 30.076 | CC1OCC1(N)C#N | CC1OCC1(N)C#N | true | CCC1(C)CCC1C | C1COC1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
57,943 | 3.43215 | 0.92716 | 0.76294 | 6.0503 | 67.42 | -0.2623 | -0.0169 | 0.2455 | 1,451.4647 | 0.134346 | -492.34808 | -492.338172 | -492.337228 | -492.383957 | 35.297 | CC(O)C(=O)NC(N)=O | CC(O)C(=O)NC(N)=O | true | CC(C)CC(C)C(C)C | 132.119 | 29.4069 | -1.4379 | 3 | 3 | |
20,241 | 3.26376 | 3.09736 | 2.5291 | 1.6339 | 68.87 | -0.2201 | 0.0912 | 0.3113 | 662.0808 | 0.146968 | -326.714006 | -326.708822 | -326.707878 | -326.742848 | 22.739 | C1C2C3CN4C1C4C23 | C1C2C3CN4C1C4C23 | true | C1C2C3CC4C1C4C23 | C1C2C3CN4C1C4C23 | 107.156 | 29.369 | 0.3187 | 1 | 0 |
40,982 | 4.06745 | 1.30422 | 1.29196 | 1.3861 | 76.5 | -0.249 | 0.0013 | 0.2503 | 1,041.8919 | 0.136801 | -421.836029 | -421.82879 | -421.827846 | -421.867888 | 28.229 | C1OC2(OCC=C2)C=C1 | C1=CC2(C=CCO2)OC1 | false | C1CCC2(C1)CCCC2 | C1=CC2(C=CCO2)OC1 | 124.139 | 32.915 | 0.8555 | 2 | 0 |
68,393 | 2.55188 | 1.94736 | 1.43604 | 2.6374 | 73.32 | -0.2562 | 0.0733 | 0.3294 | 953.5975 | 0.161051 | -423.006445 | -422.999339 | -422.998394 | -423.037337 | 30.083 | OC12CC(C1)CC1OC21 | OC12CC(CC3OC31)C2 | false | CC12CC(CC3CC31)C2 | C1C2CC1C1OC1C2 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
88,055 | 3.03246 | 1.11177 | 0.94981 | 4.3658 | 82.55 | -0.224 | 0.0268 | 0.2508 | 1,310.7808 | 0.170195 | -403.147543 | -403.138319 | -403.137374 | -403.182163 | 33.688 | CC1CC11CCN1C=O | CC1CC12CCN2C=O | false | CCC1CCC12CC2C | C1CC2(CC2)N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
56,296 | 6.943 | 0.48433 | 0.46033 | 3.4613 | 82.56 | -0.2466 | 0.0322 | 0.2788 | 2,281.7619 | 0.168135 | -403.159063 | -403.148022 | -403.147078 | -403.197312 | 38.265 | NC(=O)CCCCC#C | C#CCCCCC(N)=O | false | CCCCCCC(C)C | 125.171 | 36.4954 | 0.6653 | 1 | 1 | |
117,699 | 3.61304 | 0.71861 | 0.71498 | 2.7294 | 82.66 | -0.2473 | -0.0258 | 0.2215 | 1,681.0383 | 0.201956 | -425.433521 | -425.422121 | -425.421177 | -425.470795 | 40.596 | CC(C)(CCO)CC=O | CC(C)(CC=O)CCO | false | CCCC(C)(C)CCC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
11,538 | 3.99639 | 1.17732 | 1.01506 | 2.5988 | 68.74 | -0.2419 | -0.0123 | 0.2297 | 1,194.95 | 0.151537 | -384.94062 | -384.931679 | -384.930735 | -384.975278 | 31.12 | CCC(=O)CC1CO1 | CCC(=O)CC1CO1 | true | CCC(C)CC1CC1 | C1CO1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
74,498 | 3.4752 | 1.20483 | 1.01826 | 1.9874 | 85.84 | -0.2203 | 0.0083 | 0.2286 | 1,214.1752 | 0.146576 | -364.763775 | -364.755369 | -364.754425 | -364.796411 | 32.768 | CC1=CC2(CN2C1)C#C | C#CC12C=C(C)CN1C2 | false | CCC12CC(C)CC1C2 | C1=CC2CN2C1 | 119.167 | 36.894 | 0.6339 | 1 | 0 |
5,799 | 3.29054 | 1.35765 | 1.23083 | 3.3972 | 75.78 | -0.2369 | 0.0367 | 0.2737 | 1,127.2944 | 0.185658 | -366.315355 | -366.305021 | -366.304077 | -366.351217 | 37.342 | CC(=O)NC(C)(C)C | CC(=O)NC(C)(C)C | true | CC(C)CC(C)(C)C | 115.176 | 33.5697 | 0.921 | 1 | 1 | |
8,494 | 2.62871 | 2.06818 | 1.94004 | 1.234 | 75.36 | -0.2523 | 0.075 | 0.3272 | 873.1292 | 0.176142 | -348.962829 | -348.954608 | -348.953664 | -348.994515 | 32.631 | CC1(O)C2CC1(C)C2 | CC12CC(C1)C2(C)O | false | CC12CC(C1)C2(C)C | C1C2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
53,098 | 2.23799 | 1.13357 | 0.93693 | 1.6345 | 88.11 | -0.2192 | 0.0216 | 0.2408 | 1,360.0201 | 0.143985 | -364.721208 | -364.710885 | -364.709941 | -364.757721 | 36.18 | CC#CC1C(C#C)N1C | C#CC1C(C#CC)N1C | false | CCCC1C(C)C1CC | C1CN1 | 119.167 | 37.622 | 0.3255 | 1 | 0 |
74,818 | 3.72328 | 1.16654 | 1.00032 | 3.5311 | 80.28 | -0.2478 | -0.0064 | 0.2414 | 1,198.7313 | 0.136863 | -380.876499 | -380.868499 | -380.867555 | -380.908909 | 30.624 | CC1=CC2NC2(C1)C#N | CC1=CC2NC2(C#N)C1 | false | CCC12CC(C)CC1C2 | C1=CC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
127,027 | 6.73282 | 0.83769 | 0.7556 | 0.9855 | 72.96 | -0.2468 | -0.0184 | 0.2285 | 1,510.019 | 0.136139 | -451.31405 | -451.305135 | -451.304191 | -451.348632 | 30.71 | CCOC1=NN(C)N=N1 | CCOc1nnn(C)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 128.135 | 29.967 | -0.3912 | 5 | 0 |
131,526 | 3.15177 | 1.67264 | 1.21714 | 2.3701 | 69.45 | -0.2575 | 0.0061 | 0.2635 | 991.2135 | 0.128535 | -434.096145 | -434.089093 | -434.088148 | -434.127873 | 26.696 | OC1CCN2N=CN=C12 | OC1CCn2ncnc21 | false | CC1CCC2CCCC12 | c1nc2n(n1)CCC2 | 125.131 | 29.5988 | -0.2848 | 4 | 1 |
87,952 | 3.19251 | 1.23079 | 1.01957 | 2.3625 | 75.01 | -0.2274 | 0.0135 | 0.2409 | 1,203.1625 | 0.147017 | -439.091381 | -439.082753 | -439.081809 | -439.124829 | 32.227 | CC1=NC2(CC2O)CO1 | CC1=NC2(CO1)CC2O | false | CC1CCC2(C1)CC2C | C1=NC2(CC2)CO1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
17,621 | 3.00116 | 1.43215 | 1.05113 | 0.1181 | 85.09 | -0.2696 | 0.0903 | 0.3599 | 1,224.1731 | 0.222236 | -314.268593 | -314.258771 | -314.257827 | -314.302859 | 37.192 | CC(C)C(C)C1CC1 | CC(C)C(C)C1CC1 | true | CC(C)C(C)C1CC1 | C1CC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
115,479 | 3.3357 | 0.83299 | 0.71288 | 0.2428 | 96.87 | -0.224 | 0.0322 | 0.2562 | 1,729.6808 | 0.229108 | -352.38785 | -352.377567 | -352.376623 | -352.42353 | 38.282 | CCC1CCC(CC)=C1 | CCC1=CC(CC)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
87,340 | 2.08243 | 1.49274 | 1.05238 | 7.3829 | 71.57 | -0.2564 | 0.0135 | 0.2699 | 1,155.9716 | 0.124119 | -434.077236 | -434.06814 | -434.067196 | -434.111662 | 32.658 | NC1CC1(NC=O)C#N | N#CC1(NC=O)CC1N | false | CCCC1(CC)CC1C | C1CC1 | 125.131 | 30.1361 | -1.27422 | 3 | 2 |
45,380 | 2.27394 | 1.80302 | 1.28809 | 3.9746 | 74.68 | -0.2406 | -0.0065 | 0.2341 | 1,001.9915 | 0.111923 | -416.728151 | -416.720326 | -416.719382 | -416.760403 | 29.923 | N=C1NC2COC12C#C | C#CC12OCC1NC2=N | false | CCC12CCC1CC2C | N=C1NC2COC12 | 122.127 | 32.1664 | -0.66233 | 2 | 2 |
94,640 | 3.35774 | 0.78784 | 0.70005 | 5.522 | 79.81 | -0.2672 | 0.0396 | 0.3068 | 1,612.6822 | 0.170675 | -403.153596 | -403.144075 | -403.143131 | -403.188719 | 34.596 | OC1CCC1CCC#N | N#CCCC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
90,601 | 2.68264 | 1.42956 | 1.12814 | 2.3581 | 68.74 | -0.2357 | -0.0461 | 0.1896 | 1,105.1586 | 0.134114 | -458.931184 | -458.92256 | -458.921616 | -458.965232 | 31.474 | CC1OC2C1C(O)C2=O | CC1OC2C(=O)C(O)C12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2COC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
84,388 | 2.16224 | 1.73831 | 1.12844 | 3.8647 | 76.56 | -0.2651 | -0.0054 | 0.2597 | 1,104.3507 | 0.147837 | -401.97455 | -401.965875 | -401.964931 | -402.00788 | 32.696 | CC1C=CC(O)C1C#N | CC1C=CC(O)C1C#N | true | CCC1C(C)CCC1C | C1=CCCC1 | 123.155 | 33.4138 | 0.69298 | 2 | 1 |
96,128 | 2.10871 | 1.8503 | 1.24698 | 0.4949 | 82.05 | -0.2173 | 0.0855 | 0.3028 | 1,114.2537 | 0.1947 | -404.332251 | -404.323428 | -404.322484 | -404.36517 | 34.697 | CC1OCCN2CC12C | CC1OCCN2CC12C | true | CC1CCCC2CC12C | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
56,151 | 3.24338 | 0.77066 | 0.71735 | 2.4465 | 79.32 | -0.2445 | 0.0363 | 0.2808 | 1,669.4474 | 0.191001 | -441.533306 | -441.52204 | -441.521095 | -441.570306 | 41.086 | CC(C)(O)CCC(N)=O | CC(C)(O)CCC(N)=O | true | CC(C)CCC(C)(C)C | 131.175 | 34.7262 | 0.0228 | 2 | 2 | |
95,043 | 2.13737 | 1.99694 | 1.20328 | 3.5379 | 78.81 | -0.2356 | 0.0158 | 0.2513 | 1,076.6091 | 0.172956 | -403.186903 | -403.178834 | -403.17789 | -403.219504 | 31.382 | CC1CCC2CC(=O)N12 | CC1CCC2CC(=O)N12 | true | CC1CCC2CC(C)C12 | O=C1CC2CCCN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
103,260 | 2.74193 | 1.29699 | 1.10126 | 4.3523 | 75.62 | -0.2724 | 0.0008 | 0.2731 | 1,182.2874 | 0.157645 | -423.031782 | -423.022835 | -423.02189 | -423.065688 | 33.441 | CCC1(C)C2OC(=O)C12 | CCC1(C)C2OC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
12,445 | 3.61947 | 2.1104 | 1.48623 | 2.9431 | 59.79 | -0.2636 | 0.0001 | 0.2636 | 812.2427 | 0.109493 | -415.862741 | -415.856126 | -415.855182 | -415.893858 | 24.423 | N=C1CN=COCO1 | N=C1CN=COCO1 | true | CC1CCCCCC1 | N=C1CN=COCO1 | 114.104 | 28.1227 | -0.00373 | 4 | 1 |
39,043 | 2.44428 | 2.20465 | 1.74199 | 1.5843 | 78.21 | -0.2281 | 0.0192 | 0.2474 | 886.0061 | 0.162755 | -385.862248 | -385.855796 | -385.854852 | -385.892622 | 27.634 | C1C2C=CCC3OC2C13 | C1=CC2CC3C(C1)OC23 | false | C1CC2CC3C(C1)CC23 | C1=CC2CC3C(C1)OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
81,844 | 2.06901 | 1.62173 | 1.07523 | 3.2161 | 76.1 | -0.2388 | -0.0261 | 0.2126 | 1,172.3539 | 0.156587 | -423.006129 | -422.996923 | -422.995979 | -423.040274 | 33.857 | CC1C2OC2(C)C1C=O | CC1C(C=O)C2(C)OC12 | false | CCC1C(C)C2CC12C | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
133,279 | 5.08997 | 1.05048 | 0.87556 | 2.2996 | 70.76 | -0.2263 | -0.0832 | 0.143 | 1,223.3058 | 0.101047 | -474.146705 | -474.139006 | -474.138061 | -474.179213 | 28.137 | CN=C1NN=C(F)N=C1 | CN=c1cnc(F)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1cncn[nH]1 | 128.11 | 27.8277 | -0.5257 | 3 | 1 |
39,057 | 2.48664 | 1.99953 | 1.34877 | 2.5397 | 75.76 | -0.2312 | 0.003 | 0.2342 | 967.1237 | 0.150558 | -401.902547 | -401.895621 | -401.894677 | -401.933504 | 28.573 | C1C=CC2NC2C2OC12 | C1=CC2NC2C2OC2C1 | false | C1CC2CC2C2CC2C1 | C1=CC2NC2C2OC2C1 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
59,262 | 2.50914 | 1.25606 | 1.06973 | 0.3435 | 82.09 | -0.225 | 0.0715 | 0.2966 | 1,267.1052 | 0.192843 | -404.305828 | -404.296039 | -404.295095 | -404.340397 | 36.994 | CC(O)C1N2CCC12C | CC(O)C1N2CCC12C | true | CC(C)C1C2CCC21C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
12,438 | 3.39657 | 1.91437 | 1.33293 | 3.6026 | 69.72 | -0.2363 | 0.0021 | 0.2384 | 916.8435 | 0.144567 | -363.899429 | -363.892094 | -363.89115 | -363.931278 | 27.777 | O=C1CCC=CCN1 | O=C1CCC=CCN1 | true | CC1CCCCCC1 | O=C1CCC=CCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
35,410 | 3.11973 | 1.65715 | 1.3696 | 6.2373 | 68.13 | -0.247 | 0.0147 | 0.2618 | 931.4594 | 0.113564 | -416.72841 | -416.721514 | -416.72057 | -416.759832 | 26.911 | N#CC1NC2C3OC3C12 | N#CC1NC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1NC2C1C1OC21 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
102,776 | 2.05982 | 1.02725 | 0.79833 | 3.3172 | 80.57 | -0.2477 | -0.0323 | 0.2154 | 1,510.5722 | 0.17809 | -424.263295 | -424.252199 | -424.251255 | -424.301033 | 37.985 | CCC(CC=O)C(C)=O | CCC(CC=O)C(C)=O | true | CCCC(CC)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
7,824 | 2.96418 | 1.61131 | 1.12405 | 1.4645 | 78.04 | -0.2575 | 0.0796 | 0.3372 | 1,117.6243 | 0.201881 | -350.235726 | -350.22736 | -350.226416 | -350.267895 | 33.066 | CC1CCCC(O)C1 | CC1CCCC(O)C1 | true | CC1CCCC(C)C1 | C1CCCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
79,818 | 2.08288 | 1.89172 | 1.60889 | 1.5375 | 84.28 | -0.2301 | 0.0809 | 0.311 | 1,023.8112 | 0.195645 | -367.187316 | -367.179167 | -367.178223 | -367.219236 | 33.233 | CC1C2C3N2CCC13C | CC1C2C3N2CCC13C | true | CC1C2C3CCC1(C)C32 | C1CN2C3CC1C32 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
71,049 | 3.14524 | 2.17395 | 1.66765 | 2.0115 | 72.92 | -0.2115 | -0.0415 | 0.17 | 816.7558 | 0.125236 | -400.622798 | -400.616511 | -400.615566 | -400.652873 | 26.854 | OC12CC3=CC4C1N4C23 | OC12CC3=CC4C1N4C32 | false | CC12CC3CC4C(C31)C42 | C1=C2CC3C2N2C1C32 | 121.139 | 30.8528 | -0.5038 | 2 | 1 |
49,694 | 3.15479 | 1.30498 | 1.12931 | 1.5955 | 79.22 | -0.2449 | -0.0476 | 0.1973 | 1,098.1096 | 0.122575 | -400.670319 | -400.662033 | -400.661089 | -400.703245 | 30.946 | O=CC1N2CCC12C#C | C#CC12CCN1C2C=O | false | CCC1C2CCC12CC | C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
111,680 | 2.41767 | 1.29425 | 1.13455 | 2.1115 | 80.94 | -0.2255 | 0.062 | 0.2875 | 1,218.5901 | 0.195654 | -404.323395 | -404.31434 | -404.313396 | -404.357148 | 34.695 | CC1CCN2C(CO)C12 | CC1CCN2C(CO)C12 | true | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
120,099 | 4.19276 | 0.91856 | 0.8502 | 1.6445 | 79.65 | -0.2213 | 0.0636 | 0.2849 | 1,420.5787 | 0.170476 | -403.02957 | -403.021048 | -403.020104 | -403.063313 | 32.219 | COCC1C2C3CN3C12 | COCC1C2C3CN3C12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 125.171 | 33.138 | -0.0548 | 2 | 0 |
44,195 | 5.76496 | 1.0424 | 0.96068 | 4.677 | 67.96 | -0.25 | -0.0099 | 0.24 | 1,160.6043 | 0.100586 | -436.632104 | -436.624605 | -436.623661 | -436.664411 | 28.077 | O=C1OC2C(NC12)C#C | C#CC1NC2C(=O)OC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CNC12 | 123.111 | 29.4247 | -1.1146 | 3 | 1 |
96,303 | 2.07729 | 1.46667 | 0.95339 | 2.3457 | 78.35 | -0.2374 | -0.0151 | 0.2223 | 1,263.4367 | 0.183421 | -424.260187 | -424.251286 | -424.250342 | -424.294218 | 34.179 | OC1CCCCC(=O)C1 | O=C1CCCCC(O)C1 | false | CC1CCCCC(C)C1 | O=C1CCCCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
63,485 | 3.21609 | 1.06119 | 0.93427 | 4.8611 | 76.48 | -0.2369 | 0.0377 | 0.2746 | 1,294.8184 | 0.157019 | -419.201397 | -419.191264 | -419.19032 | -419.236206 | 37.43 | CC1(O)CC1(N)CC#N | CC1(O)CC1(N)CC#N | true | CCCC1(C)CC1(C)C | C1CC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
39,887 | 4.05413 | 1.5055 | 1.39567 | 2.0077 | 70.66 | -0.2457 | 0.0762 | 0.322 | 943.8089 | 0.137599 | -421.750082 | -421.743781 | -421.742837 | -421.780569 | 26.427 | C1OC11C2CC3OC2C13 | C1C2OC3C1C1(CO1)C23 | false | C1C2CC3C1C2C31CC1 | C1C2OC3C1C1(CO1)C23 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
36,233 | 3.68538 | 0.98878 | 0.86067 | 4.672 | 78.88 | -0.2592 | -0.0017 | 0.2575 | 1,344.9567 | 0.148843 | -401.970597 | -401.962256 | -401.961312 | -402.004248 | 30.822 | N#CCC1=CCCOC1 | N#CCC1=CCCOC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 123.155 | 33.749 | 1.24678 | 2 | 0 |
111,720 | 2.20117 | 1.50466 | 1.08649 | 2.4542 | 75.1 | -0.2374 | 0.0092 | 0.2466 | 1,144.5775 | 0.136058 | -417.953967 | -417.945384 | -417.94444 | -417.987499 | 31.169 | COC1C2NCC12C#N | COC1C2NCC21C#N | false | CCC1C2CCC12CC | C1NC2CC12 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
108,517 | 2.56214 | 1.49314 | 1.20572 | 2.4792 | 77.09 | -0.2458 | 0.076 | 0.3218 | 1,121.2703 | 0.183993 | -424.22369 | -424.2153 | -424.214356 | -424.256828 | 32.696 | OCC12CCC1CCO2 | OCC12CCC1CCO2 | true | CCC12CCCC1CC2 | C1CC2CCC2O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
87,021 | 2.1124 | 1.54874 | 1.05783 | 2.7718 | 74.92 | -0.2774 | -0.0461 | 0.2313 | 1,169.7071 | 0.133772 | -418.024297 | -418.014779 | -418.013835 | -418.058761 | 33.844 | CC1NC1(C#N)C(C)=O | CC(=O)C1(C#N)NC1C | false | CCC1(C(C)C)CC1C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
57,720 | 3.07846 | 0.91482 | 0.85648 | 3.465 | 75.97 | -0.2522 | 0.0183 | 0.2705 | 1,398.6436 | 0.144319 | -439.075588 | -439.065291 | -439.064347 | -439.111338 | 37.083 | CC(O)(CNC=O)C#C | C#CC(C)(O)CNC=O | false | CCCCC(C)(C)CC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
90,917 | 3.37469 | 1.43138 | 1.36576 | 1.7497 | 82.68 | -0.2392 | 0.0619 | 0.3011 | 1,060.6058 | 0.18422 | -386.990859 | -386.983368 | -386.982423 | -387.022235 | 31.315 | CC1OC2C3CC12CC3 | CC1OC2C3CCC12C3 | false | CC1CC2C3CCC12C3 | C1CC23COC2C1C3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
3,392 | 4.58039 | 2.33547 | 2.12083 | 3.2892 | 61.4 | -0.2381 | -0.0083 | 0.2297 | 683.2258 | 0.12498 | -308.511516 | -308.505052 | -308.504108 | -308.541725 | 24.491 | CC1C2CC(=O)C12 | CC1C2CC(=O)C12 | true | CC1CC2C(C)C12 | O=C1CC2CC12 | 96.129 | 25.768 | 0.8413 | 1 | 0 |
86,187 | 2.18972 | 1.41857 | 1.15562 | 1.1037 | 80.69 | -0.2537 | 0.0751 | 0.3288 | 1,206.4466 | 0.204715 | -425.445717 | -425.435761 | -425.434817 | -425.47976 | 38.936 | CC1CC(O)CC1(C)O | CC1CC(O)CC1(C)O | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
104,989 | 2.2963 | 1.28565 | 1.03423 | 1.7909 | 84.08 | -0.2543 | 0.0551 | 0.3094 | 1,262.0028 | 0.179911 | -387.039024 | -387.028757 | -387.027813 | -387.074204 | 38.446 | CC(C#C)C1(CO)CC1 | C#CC(C)C1(CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
94,981 | 2.72214 | 1.77049 | 1.35088 | 1.7115 | 75.23 | -0.2493 | 0.0602 | 0.3095 | 990.58 | 0.160876 | -422.946236 | -422.938873 | -422.937928 | -422.978071 | 29.71 | OC1COC2C3CC12C3 | OC1COC2C3CC12C3 | true | CC1CCC2C3CC12C3 | C1CC23CC(C2)C3O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
1,911 | 5.99311 | 2.09496 | 1.84293 | 2.6597 | 60.73 | -0.2454 | 0.0697 | 0.3151 | 728.2412 | 0.136955 | -325.736331 | -325.729427 | -325.728483 | -325.766735 | 26.283 | CC12CC(O)C1N2 | CC12CC(O)C1N2 | true | CC1CC2(C)CC12 | C1CC2NC12 | 99.133 | 25.9525 | -0.5185 | 2 | 2 |
17,968 | 2.75883 | 2.34807 | 1.41369 | 1.4003 | 65.62 | -0.2383 | 0.02 | 0.2583 | 877.4635 | 0.144193 | -400.983067 | -400.975824 | -400.974879 | -401.014867 | 26.994 | C1COC=NCCO1 | C1=NCCOCCO1 | false | C1CCCCCCC1 | C1=NCCOCCO1 | 115.132 | 30.13 | 0.0615 | 3 | 0 |
91,591 | 3.06208 | 1.16063 | 0.98218 | 4.3941 | 69.76 | -0.2664 | 0.0057 | 0.2721 | 1,212.9957 | 0.134272 | -458.946669 | -458.938018 | -458.937073 | -458.980718 | 31.509 | OC1CC2CC12OC=O | O=COC12CC1CC2O | false | CCCC12CC1CC2C | C1CC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
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