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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,589 | 2.63102 | 1.60287 | 1.24027 | 2.8779 | 75.41 | -0.2403 | -0.0165 | 0.2238 | 1,058.1578 | 0.160748 | -423.044037 | -423.036436 | -423.035492 | -423.076214 | 29.958 | O=C1CC2OCCCC12 | O=C1CC2OCCCC12 | true | CC1CC2CCCCC12 | O=C1CC2OCCCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
105,366 | 2.55308 | 1.06067 | 0.87413 | 1.6887 | 85.74 | -0.2555 | 0.0822 | 0.3377 | 1,445.7978 | 0.204646 | -388.259314 | -388.249503 | -388.248558 | -388.294672 | 36.751 | CCC1(CC1)CC1OC1 | CCC1(CC2CO2)CC1 | false | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
117,237 | 2.42607 | 1.08903 | 0.88976 | 1.581 | 77.37 | -0.2513 | 0.0094 | 0.2608 | 1,412.7603 | 0.169444 | -440.298883 | -440.28887 | -440.287926 | -440.334886 | 35.402 | CCOC(=O)C1NC1C | CCOC(=O)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.0187 | -0.0902 | 3 | 1 |
100,717 | 2.61642 | 1.06 | 0.95455 | 3.5224 | 76.06 | -0.225 | 0.0607 | 0.2858 | 1,348.2387 | 0.181213 | -457.575709 | -457.564721 | -457.563777 | -457.612351 | 39.224 | CC(CO)N(C)C(N)=O | CC(CO)N(C)C(N)=O | true | CCC(C)C(C)C(C)C | 132.163 | 33.8942 | -0.6223 | 2 | 2 | |
129,066 | 3.3683 | 1.44686 | 1.03676 | 1.3983 | 79.98 | -0.2451 | -0.0933 | 0.1518 | 1,073.7343 | 0.103888 | -429.025807 | -429.018566 | -429.017622 | -429.058225 | 27.053 | N=C1C=NNC(=N)N=C1 | N=c1cn[nH]c(=N)nc1 | false | CC1CCCC(C)CC1 | N=c1cn[nH]c(=N)nc1 | 123.119 | 28.0921 | -1.23636 | 4 | 3 |
96,264 | 2.18794 | 1.51829 | 0.98227 | 2.2973 | 79.09 | -0.2354 | -0.0107 | 0.2246 | 1,243.6265 | 0.182962 | -424.256283 | -424.247328 | -424.246383 | -424.290047 | 33.942 | CC1CC(=O)CCCO1 | CC1CC(=O)CCCO1 | true | CC1CCCCC(C)C1 | O=C1CCCOCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
76,968 | 2.76167 | 1.10735 | 0.93142 | 3.8034 | 81.77 | -0.2437 | 0.0118 | 0.2555 | 1,332.0727 | 0.169812 | -403.131974 | -403.122586 | -403.121642 | -403.166734 | 34.085 | CC1C(C2CC2)N1C=O | CC1C(C2CC2)N1C=O | true | CCC1C(C)C1C1CC1 | C1CC1C1CN1 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
83,904 | 2.65816 | 1.44858 | 1.23087 | 4.9281 | 77.42 | -0.236 | 0.0221 | 0.2581 | 1,079.6275 | 0.149098 | -398.107857 | -398.099544 | -398.0986 | -398.140533 | 31.327 | CN1C2CNCC12C#N | CN1C2CNCC21C#N | false | CCC12CCCC1C2C | C1NCC2NC12 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
35,550 | 2.52473 | 1.58967 | 1.44465 | 3.9501 | 73.89 | -0.271 | 0.0186 | 0.2897 | 998.1464 | 0.14971 | -401.957141 | -401.949541 | -401.948597 | -401.989572 | 29.176 | N#CC1CC2CCC2O1 | N#CC1CC2CCC2O1 | true | CCC1CC2CCC2C1 | C1CC2CCC2O1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
52,776 | 2.49966 | 1.21921 | 0.93682 | 1.5116 | 85.23 | -0.2195 | 0.057 | 0.2765 | 1,329.1315 | 0.157117 | -385.822512 | -385.813031 | -385.812087 | -385.857962 | 34.178 | CC#CC1(C)C2COC12 | CC#CC1(C)C2COC21 | false | CCCC1(C)C2CCC21 | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
87,475 | 3.61595 | 1.2897 | 1.14863 | 2.6312 | 77.35 | -0.2335 | 0.0047 | 0.2382 | 1,106.822 | 0.147133 | -401.872056 | -401.864166 | -401.863222 | -401.904284 | 30.742 | CN1CC11C2CC1C2=O | CN1CC12C1CC2C1=O | false | CC1C2CC1C21CC1C | O=C1C2CC1C21CN1 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
82,765 | 2.72933 | 1.8274 | 1.47781 | 1.7832 | 80.03 | -0.2356 | 0.0861 | 0.3217 | 988.9098 | 0.186061 | -387.086274 | -387.079242 | -387.078298 | -387.117243 | 29.766 | CC1C2OC3C2CCC13 | CC1C2CCC3C1OC23 | false | CC1C2CC3C1CCC23 | C1CC2C3CC1C2O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
67,703 | 2.34386 | 2.06691 | 1.74775 | 1.2229 | 71.42 | -0.2181 | 0.0123 | 0.2304 | 877.1039 | 0.137584 | -421.806308 | -421.799505 | -421.79856 | -421.837005 | 28.257 | OC12C3OCC1C=CC23 | OC12C3C=CC1C2OC3 | false | CC12C3CCC1C2CC3 | C1=CC2C3OCC1C23 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
49,101 | 2.0145 | 1.60856 | 0.90452 | 1.8959 | 74.51 | -0.2716 | -0.1086 | 0.163 | 1,184.3388 | 0.100351 | -436.70996 | -436.701673 | -436.700729 | -436.744051 | 28.2 | O=CC1=C(COC1)C#N | N#CC1=C(C=O)COC1 | false | CCC1CCCC1CC | C1=CCOC1 | 123.111 | 29.522 | 0.03568 | 3 | 0 |
118,676 | 3.04396 | 0.84942 | 0.82062 | 0.7038 | 75 | -0.2285 | 0.054 | 0.2825 | 1,500.6427 | 0.179535 | -461.329348 | -461.318556 | -461.317612 | -461.365306 | 39.07 | CC1(CCO)C(O)C1O | CC1(CCO)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
37,109 | 3.78046 | 1.73462 | 1.67502 | 1.3295 | 70.04 | -0.2001 | 0.0067 | 0.2068 | 852.2427 | 0.12578 | -400.659471 | -400.653238 | -400.652294 | -400.68954 | 26.5 | C1C2C1C13CC21OC=N3 | C1=NC23CC2(O1)C1CC13 | false | C1CC23CC2(C1)C1CC13 | C1=NC23CC2(O1)C1CC13 | 121.139 | 31.253 | 0.5759 | 2 | 0 |
61,144 | 3.75101 | 0.87024 | 0.76207 | 0.9312 | 70.97 | -0.3132 | -0.1047 | 0.2085 | 1,411.6113 | 0.110515 | -416.84519 | -416.835695 | -416.834751 | -416.880568 | 32.292 | CC(CC#N)C(=O)C#N | CC(CC#N)C(=O)C#N | true | CCCC(C)C(C)CC | 122.127 | 30.014 | 0.62886 | 3 | 0 | |
39,301 | 2.51981 | 1.97736 | 1.74457 | 1.6979 | 78.97 | -0.2314 | 0.076 | 0.3074 | 924.1932 | 0.187777 | -387.098497 | -387.091953 | -387.091009 | -387.129053 | 28.36 | C1CC2CCC3OC2C13 | C1CC2OC3C1CCC23 | false | C1CC2CCC3C1CC23 | C1CC2OC3C1CCC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
42,075 | 2.33668 | 1.56812 | 1.0578 | 0.8728 | 89.97 | -0.2288 | 0.0155 | 0.2443 | 1,193.5167 | 0.184726 | -349.929765 | -349.921276 | -349.920332 | -349.962435 | 33.458 | C1CCC#CCC=CC1 | C1#CCCCCC=CC1 | false | C1CCCCCCCC1 | C1#CCCCCC=CC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
46,468 | 3.0287 | 1.52258 | 1.10153 | 6.8913 | 73.18 | -0.2382 | -0.0566 | 0.1816 | 1,069.4317 | 0.125683 | -434.058199 | -434.050224 | -434.049279 | -434.09124 | 29.706 | N=C1NCC2(CN2)C1=O | N=C1NCC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | N=C1NCC2(CN2)C1=O | 125.131 | 31.4701 | -1.52203 | 3 | 3 |
66,399 | 2.32766 | 1.55208 | 1.29065 | 4.0046 | 71.98 | -0.2615 | -0.0099 | 0.2516 | 1,040.5561 | 0.110189 | -420.588914 | -420.58055 | -420.579605 | -420.621913 | 30.873 | CC12C(OC1=O)C2C#C | C#CC1C2OC(=O)C12C | false | CCC1C2CC(C)C12C | O=C1OC2CC12 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
3,076 | 10.19351 | 1.06355 | 1.02267 | 0.8903 | 65.71 | -0.2335 | 0.0906 | 0.3241 | 1,167.7837 | 0.159106 | -326.92799 | -326.919817 | -326.918873 | -326.961037 | 28.225 | COCCN1CC1 | COCCN1CC1 | true | CCCCC1CC1 | C1CN1 | 101.149 | 28.316 | -0.0516 | 2 | 0 |
50,348 | 2.9681 | 1.58096 | 1.50542 | 2.2867 | 66.9 | -0.2542 | -0.0346 | 0.2196 | 940.7575 | 0.137406 | -458.974668 | -458.967525 | -458.966581 | -459.00663 | 27.43 | O=CC1OC2CCC1O2 | O=CC1OC2CCC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
69,817 | 3.1732 | 1.63108 | 1.28696 | 1.167 | 72.71 | -0.2427 | -0.0024 | 0.2403 | 981.2069 | 0.136649 | -421.799907 | -421.792654 | -421.79171 | -421.83115 | 29.594 | OC12CC1C1OC1C=C2 | OC12C=CC3OC3C1C2 | false | CC12CCC3CC3C1C2 | C1=CC2OC2C2CC12 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
1,962 | 6.85766 | 1.62409 | 1.43308 | 2.8517 | 62.59 | -0.2592 | 0.0306 | 0.2898 | 871.1532 | 0.136814 | -325.787161 | -325.779995 | -325.779051 | -325.818536 | 26.07 | CCC1CC(=N)O1 | CCC1CC(=N)O1 | true | CCC1CC(C)C1 | N=C1CCO1 | 99.133 | 27.5077 | 1.16257 | 2 | 1 |
113,216 | 3.56639 | 0.87173 | 0.85419 | 1.0761 | 91.16 | -0.2243 | 0.0842 | 0.3084 | 1,542.0675 | 0.215814 | -368.371873 | -368.361639 | -368.360695 | -368.407439 | 38.541 | CCC1CC1(C)N1CC1 | CCC1CC1(C)N1CC1 | true | CCC1CC1(C)C1CC1 | C1CC1N1CC1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
55,642 | 2.84848 | 1.13151 | 0.9848 | 1.96 | 74.58 | -0.2657 | 0.0352 | 0.3009 | 1,260.5944 | 0.143852 | -439.100257 | -439.089984 | -439.08904 | -439.134995 | 37.979 | CC(C)(OC(N)=O)C#C | C#CC(C)(C)OC(N)=O | false | CCC(C)(C)CC(C)C | 127.143 | 33.5804 | 0.4935 | 2 | 1 | |
79,734 | 2.42279 | 1.6889 | 1.34861 | 1.5397 | 81.17 | -0.2288 | 0.0715 | 0.3003 | 1,062.7499 | 0.183509 | -387.065894 | -387.0576 | -387.056656 | -387.098022 | 33.61 | CC12CC3CC3C1C2O | CC12CC3CC3C1C2O | true | CC1C2C3CC3CC12C | C1C2CC2C2CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
101,487 | 2.48383 | 1.34684 | 1.13494 | 1.3664 | 74.46 | -0.2423 | 0.0781 | 0.3204 | 1,203.9737 | 0.181608 | -461.352171 | -461.342388 | -461.341443 | -461.387557 | 34.525 | COC(C)C1OCCO1 | COC(C)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
4,565 | 5.52214 | 1.45721 | 1.16126 | 1.2208 | 75.38 | -0.2109 | 0.0022 | 0.2131 | 1,006.0973 | 0.131721 | -346.680854 | -346.673486 | -346.672541 | -346.712888 | 27.93 | CC1=CC=C(O)C=C1 | Cc1ccc(O)cc1 | false | CC1CCC(C)CC1 | c1ccccc1 | 108.14 | 32.8438 | 1.70062 | 1 | 1 |
37,407 | 3.50694 | 1.77281 | 1.66451 | 1.7187 | 76.12 | -0.2373 | 0.0828 | 0.3201 | 885.6859 | 0.163682 | -385.846905 | -385.841032 | -385.840088 | -385.876738 | 26.433 | C1C2C1C1CC3OC1C23 | C1C2OC3C1C1CC1C23 | false | C1C2CC3C1C1CC1C23 | C1C2OC3C1C1CC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
123,120 | 2.75143 | 0.76017 | 0.67832 | 2.8993 | 72.6 | -0.237 | 0.0317 | 0.2687 | 1,710.8302 | 0.168529 | -477.428222 | -477.417406 | -477.416462 | -477.46599 | 37.013 | COCCOCC(N)=O | COCCOCC(N)=O | true | CCCCCCC(C)C | 133.147 | 31.8894 | -0.8653 | 3 | 1 | |
66,748 | 2.75059 | 2.04781 | 1.56844 | 3.9099 | 70.82 | -0.2395 | -0.0117 | 0.2278 | 879.508 | 0.124638 | -400.679608 | -400.672832 | -400.671888 | -400.710586 | 27.309 | CC12C3C4C3N1C(=O)C24 | CC12C3C(=O)N1C1C3C12 | false | CC1C2C3C4C1C2(C)C34 | O=C1C2C3C4C2N1C34 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
31,852 | 4.93745 | 1.02793 | 0.85544 | 1.6619 | 76.33 | -0.2105 | -0.0208 | 0.1897 | 1,292.9706 | 0.125853 | -437.945148 | -437.937386 | -437.936441 | -437.97757 | 29.498 | COC1=CN=C(O)C=C1 | COc1ccc(O)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 125.127 | 32.4538 | 0.7958 | 3 | 1 |
30,582 | 6.35759 | 0.65302 | 0.59656 | 2.0812 | 93.31 | -0.1945 | 0.0245 | 0.219 | 1,858.8725 | 0.148754 | -364.834106 | -364.82513 | -364.824186 | -364.869345 | 32.662 | CCC#CC1=CNC=C1 | CCC#Cc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 119.167 | 37.9617 | 1.7762 | 0 | 1 |
78,218 | 2.2634 | 1.54949 | 1.24228 | 2.3394 | 82.38 | -0.2215 | 0.0674 | 0.2889 | 1,151.7656 | 0.191851 | -404.301388 | -404.291601 | -404.290657 | -404.335013 | 37.838 | CC1C2C(N2C)C1(C)O | CC1C2C(N2C)C1(C)O | true | CC1C2C(C)C(C)(C)C12 | C1CC2NC12 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
122,001 | 4.90733 | 0.51623 | 0.48783 | 0.8249 | 94.87 | -0.2485 | 0.0871 | 0.3356 | 2,410.5752 | 0.249395 | -390.701804 | -390.689605 | -390.688661 | -390.740331 | 42.974 | CCCC(C)COCC | CCCC(C)COCC | true | CCCCC(C)CCC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
61,032 | 2.73058 | 1.16024 | 0.85945 | 3.9854 | 76.57 | -0.2447 | -0.0313 | 0.2134 | 1,334.2548 | 0.156549 | -423.048115 | -423.038599 | -423.037655 | -423.083266 | 33.912 | CC(C=O)C1CCC1=O | CC(C=O)C1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
88,220 | 3.69917 | 0.69318 | 0.66426 | 2.6335 | 82.31 | -0.2615 | -0.0572 | 0.2044 | 1,729.0574 | 0.132129 | -421.797656 | -421.787653 | -421.786709 | -421.834547 | 34.093 | CC1OC1C#CC(C)=O | CC(=O)C#CC1OC1C | false | CC(C)CCC1CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
133,478 | 3.58357 | 1.21012 | 1.07484 | 3.4209 | 49.06 | -0.2892 | -0.0381 | 0.2512 | 1,032.272 | 0.062884 | -583.038516 | -583.031511 | -583.030567 | -583.071791 | 24.839 | FC(F)(F)C1=NOC=C1 | FC(F)(F)c1ccon1 | false | CC(C)(C)C1CCCC1 | c1cnoc1 | 137.06 | 21.505 | 1.6934 | 2 | 0 |
65,298 | 2.57753 | 1.35937 | 1.13695 | 0.9756 | 83.01 | -0.2359 | 0.0347 | 0.2706 | 1,161.3527 | 0.156947 | -385.825999 | -385.816869 | -385.815925 | -385.859674 | 35.091 | OC1(CC11CCC1)C#C | C#CC1(O)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
15,044 | 3.00659 | 1.5594 | 1.15252 | 1.6486 | 73.25 | -0.2577 | 0.0493 | 0.307 | 1,079.0901 | 0.151452 | -347.749129 | -347.740239 | -347.739295 | -347.782741 | 32.193 | CCC(C#C)C1CO1 | C#CC(CC)C1CO1 | false | CCC(CC)C1CC1 | C1CO1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
47,969 | 2.89876 | 0.86638 | 0.70332 | 4.2732 | 80.97 | -0.2661 | -0.0633 | 0.2028 | 1,536.4917 | 0.109664 | -420.600484 | -420.591326 | -420.590382 | -420.63574 | 31.331 | O=CC#CC1(CC1)C=O | O=CC#CC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 122.123 | 31.571 | 0.1678 | 2 | 0 |
16,606 | 3.25257 | 2.39855 | 1.55955 | 4.4623 | 54.71 | -0.2442 | -0.0959 | 0.1483 | 761.7475 | 0.083389 | -418.483318 | -418.476985 | -418.476041 | -418.514086 | 23.316 | O=C1CC2OC2C1=O | O=C1CC2OC2C1=O | true | CC1CC2CC2C1C | O=C1CC2OC2C1=O | 112.084 | 23.292 | -0.7043 | 3 | 0 |
126,791 | 4.59459 | 1.06097 | 0.93599 | 4.3446 | 77.98 | -0.2317 | -0.0529 | 0.1788 | 1,246.6109 | 0.125237 | -434.067616 | -434.059598 | -434.058653 | -434.101144 | 29.166 | CCN1N=CC(=O)C=N1 | CCn1ncc(=O)cn1 | false | CCC1CCC(C)CC1 | O=c1cn[nH]nc1 | 125.131 | 31.966 | -0.3418 | 4 | 0 |
78,494 | 2.52504 | 1.61228 | 1.2977 | 2.0997 | 71.5 | -0.2196 | 0.0647 | 0.2844 | 1,034.7498 | 0.147591 | -439.011914 | -439.003772 | -439.002828 | -439.044074 | 32.271 | CC12NC3C(O)C1C23O | CC12NC3C(O)C1C32O | false | CC1C2CC3(C)C1C23C | C1C2NC3C1C23 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
65,622 | 3.34222 | 1.33004 | 1.21602 | 4.6264 | 72.72 | -0.2473 | 0.0113 | 0.2586 | 1,065.8851 | 0.136 | -417.971166 | -417.963079 | -417.962135 | -418.003679 | 30.716 | CC1(OC2CNC12)C#N | CC1(C#N)OC2CNC21 | false | CCC1(C)CC2CCC21 | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
4,671 | 7.29258 | 1.299 | 1.11016 | 2.9696 | 66.98 | -0.241 | -0.0498 | 0.1911 | 1,016.1315 | 0.107968 | -378.783896 | -378.776681 | -378.775736 | -378.815556 | 25.662 | CC1=CN(C=O)C=N1 | Cc1cn(C=O)cn1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 110.116 | 29.1125 | 0.22982 | 3 | 0 |
115,228 | 4.35623 | 1.03644 | 0.8716 | 2.6999 | 70.95 | -0.259 | 0.0149 | 0.2739 | 1,310.6801 | 0.147691 | -476.21742 | -476.208691 | -476.207747 | -476.251337 | 31.486 | COC1COC(=N)CO1 | COC1COC(=N)CO1 | true | CCC1CCC(C)CC1 | N=C1COCCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
54,513 | 3.27828 | 1.41971 | 1.13501 | 3.7224 | 74.3 | -0.2391 | -0.0019 | 0.2372 | 1,076.0774 | 0.137824 | -418.028281 | -418.020464 | -418.01952 | -418.060538 | 30.568 | NC(=O)C12NC1CC=C2 | NC(=O)C12C=CCC1N2 | false | CC(C)C12CCCC1C2 | C1=CC2NC2C1 | 124.143 | 32.6061 | -0.8578 | 2 | 2 |
46,214 | 3.05093 | 1.61076 | 1.25859 | 2.5588 | 73.23 | -0.2418 | 0.0198 | 0.2616 | 1,008.6261 | 0.137278 | -417.97532 | -417.967614 | -417.96667 | -418.007711 | 29.098 | O=C1NCC11C2CCN12 | O=C1NCC12C1CCN12 | false | CC1CCC12C1CCC12 | O=C1NCC12C1CCN12 | 124.143 | 30.8517 | -1.0571 | 2 | 1 |
40,256 | 2.72489 | 1.63903 | 1.22023 | 2.6734 | 74.73 | -0.2453 | 0.0716 | 0.3169 | 1,053.8629 | 0.160788 | -422.990022 | -422.982553 | -422.981608 | -423.021885 | 29.898 | C1OC11COCC2CC12 | C1OCC2(CO2)C2CC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CO2)C2CC12 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
101,558 | 2.50475 | 1.06505 | 0.7839 | 0.8657 | 66.85 | -0.2654 | -0.1095 | 0.1559 | 1,392.3961 | 0.132558 | -496.105514 | -496.095641 | -496.094697 | -496.141406 | 34.482 | OCC(O)CC(=O)C=O | O=CC(=O)CC(O)CO | false | CCC(C)CC(C)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
116,840 | 3.72405 | 0.59947 | 0.51969 | 4.6407 | 81.6 | -0.2674 | -0.0787 | 0.1887 | 1,985.4498 | 0.108888 | -420.564183 | -420.554037 | -420.553092 | -420.602234 | 33.959 | OCCC#CC(=O)C#C | C#CC(=O)C#CCCO | false | CCCCCC(C)CC | 122.123 | 33.3188 | -0.4255 | 2 | 1 | |
32,601 | 2.84494 | 1.23829 | 0.92036 | 3.1986 | 75.27 | -0.1771 | 0.0443 | 0.2214 | 1,272.7372 | 0.148741 | -435.309623 | -435.300472 | -435.299528 | -435.343631 | 33.995 | CCN1C=C(O)N=C1N | CCn1cc(O)nc1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 33.9782 | 0.1908 | 4 | 2 |
25,557 | 4.06618 | 0.95887 | 0.84889 | 3.6165 | 74.17 | -0.2337 | -0.0041 | 0.2296 | 1,341.5649 | 0.12485 | -437.903789 | -437.895592 | -437.894647 | -437.938324 | 29.028 | N=COCC1=CC=CO1 | N=COCc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 125.127 | 32.2807 | 1.40327 | 3 | 1 |
133,051 | 4.94417 | 1.01919 | 0.84951 | 0.9347 | 72.17 | -0.2269 | -0.0287 | 0.1982 | 1,263.1762 | 0.113091 | -461.967614 | -461.960031 | -461.959087 | -461.999946 | 28.203 | COC1=NC=C(F)C=C1 | COc1ccc(F)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 127.118 | 30.747 | 1.2293 | 2 | 0 |
126,192 | 2.99192 | 1.21586 | 0.93534 | 4.5373 | 83 | -0.2335 | 0.0102 | 0.2437 | 1,319.5406 | 0.170575 | -399.350636 | -399.340783 | -399.339839 | -399.386313 | 34.558 | CCC1=C(C)N(C)N=N1 | CCc1nnn(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 125.175 | 35.118 | 0.68592 | 3 | 0 |
89,521 | 2.17644 | 1.6683 | 1.23604 | 1.2025 | 84.18 | -0.247 | 0.0779 | 0.3248 | 1,142.8284 | 0.206817 | -388.30249 | -388.293705 | -388.292761 | -388.335399 | 35.443 | CC1CC2(O)CCCC12 | CC1CC2(O)CCCC12 | true | CC1CC2(C)CCCC12 | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
117,918 | 3.04 | 0.78201 | 0.71069 | 1.2543 | 80.2 | -0.2473 | -0.0934 | 0.1539 | 1,683.2986 | 0.178853 | -424.256472 | -424.245519 | -424.244575 | -424.293741 | 37.761 | CCCC(C)C(=O)C=O | CCCC(C)C(=O)C=O | true | CCCC(C)C(C)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
60,202 | 2.46906 | 1.07647 | 0.84357 | 3.2273 | 81.12 | -0.2375 | -0.0138 | 0.2236 | 1,433.1661 | 0.179151 | -424.22207 | -424.211928 | -424.210984 | -424.257848 | 36.852 | CC(C)OC1CC1C=O | CC(C)OC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
14,292 | 3.98177 | 1.84412 | 1.7895 | 3.639 | 56.67 | -0.2332 | 0.0529 | 0.2861 | 771.1828 | 0.108945 | -415.876385 | -415.86962 | -415.868676 | -415.907102 | 26.122 | OC1C2NC(=O)NC12 | O=C1NC2C(O)C2N1 | false | CC1CC2C(C)C2C1 | O=C1NC2CC2N1 | 114.104 | 25.2502 | -1.5891 | 2 | 3 |
16,399 | 3.64747 | 2.269 | 1.79166 | 3.7632 | 65.76 | -0.2398 | 0.027 | 0.2668 | 767.7267 | 0.134284 | -379.903735 | -379.897559 | -379.896614 | -379.93394 | 24.597 | N=C1OCC2CC1N2 | N=C1OCC2CC1N2 | true | CC1CCC2CC1C2 | N=C1OCC2CC1N2 | 112.132 | 29.0074 | -0.27563 | 3 | 2 |
34,842 | 3.74855 | 1.16426 | 0.98208 | 2.723 | 67.71 | -0.2951 | -0.0159 | 0.2791 | 1,125.0901 | 0.089279 | -415.551442 | -415.544195 | -415.543251 | -415.583516 | 26.662 | N#CC1C2OC1C2C#N | N#CC1C2OC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1O2 | 120.111 | 26.867 | 0.04696 | 3 | 0 |
25,846 | 3.9611 | 1.29801 | 0.97764 | 3.6815 | 71.56 | -0.2475 | -0.0693 | 0.1782 | 1,114.7585 | 0.103718 | -432.951692 | -432.944348 | -432.943404 | -432.983823 | 27.28 | NC(=O)C1=CN=CC=N1 | NC(=O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 123.115 | 30.5499 | -0.4245 | 3 | 1 |
79,025 | 4.7321 | 1.32266 | 1.27284 | 1.497 | 82 | -0.2278 | 0.0931 | 0.3209 | 1,064.3998 | 0.173597 | -365.937333 | -365.930484 | -365.92954 | -365.968133 | 29.01 | CC1C2C3C4CN4C2C13 | CC1C2C3C1C2N1CC31 | false | CC1C2C3C4CC4C2C13 | C1C2C3C1C2N1CC31 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
56,134 | 4.26714 | 0.85849 | 0.84559 | 5.567 | 60.19 | -0.2656 | -0.0837 | 0.1819 | 1,354.2753 | 0.098053 | -511.012758 | -511.003361 | -511.002417 | -511.0488 | 31.618 | NC(=O)COC(=O)C=O | NC(=O)COC(=O)C=O | true | CCC(C)CCC(C)C | 131.087 | 26.2174 | -1.7862 | 4 | 1 | |
87,611 | 2.77523 | 1.52959 | 1.14139 | 2.832 | 75.65 | -0.2167 | -0.0167 | 0.2 | 1,085.6502 | 0.137063 | -418.033754 | -418.025641 | -418.024697 | -418.066271 | 30.942 | CC1NC11C=CNC1=O | CC1NC12C=CNC2=O | false | CC1CCCC12CC2C | O=C1NC=CC12CN2 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
126,573 | 4.76703 | 0.81576 | 0.72999 | 2.6741 | 75.19 | -0.2402 | 0.0107 | 0.2509 | 1,569.9291 | 0.148202 | -435.291551 | -435.282538 | -435.281593 | -435.326002 | 32.764 | CCCC1=NOC(N)=N1 | CCCc1noc(N)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.147 | 32.7054 | 0.6043 | 4 | 1 |
110,446 | 3.4987 | 1.17185 | 1.05661 | 1.6362 | 85.41 | -0.2318 | 0.088 | 0.3197 | 1,267.7606 | 0.194638 | -367.153009 | -367.144394 | -367.14345 | -367.186124 | 33.673 | CCC1C2C3C(C2C)N13 | CCC1C2C(C)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
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 |
110,960 | 2.87935 | 1.28581 | 1.0751 | 1.8934 | 74.27 | -0.2415 | -0.0005 | 0.241 | 1,178.3981 | 0.145872 | -439.018472 | -439.009492 | -439.008548 | -439.052315 | 32.617 | COC1C2NC1(C)C2=O | COC1C2NC1(C)C2=O | true | CCC1C2CC1(C)C2C | O=C1C2CC1N2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
98,944 | 4.29583 | 0.81498 | 0.68796 | 5.6333 | 77.42 | -0.2549 | -0.0529 | 0.2021 | 1,544.5289 | 0.123249 | -434.039615 | -434.030214 | -434.02927 | -434.074442 | 33.835 | OCC(=N)NC(=N)C#C | C#CC(=N)NC(=N)CO | false | CCC(C)CC(C)CC | 125.131 | 34.5079 | -0.84396 | 3 | 4 | |
6,248 | 4.81894 | 1.24236 | 0.99805 | 6.2655 | 60.24 | -0.2613 | -0.05 | 0.2114 | 1,075.6364 | 0.082363 | -414.680262 | -414.672036 | -414.671092 | -414.713641 | 28.743 | NC(=O)NC(=O)C#C | C#CC(=O)NC(N)=O | false | CCC(C)CC(C)C | 112.088 | 26.5591 | -1.1855 | 2 | 2 | |
36,703 | 3.79986 | 1.06038 | 0.9212 | 3.7875 | 68.56 | -0.2628 | 0.0064 | 0.2692 | 1,234.9722 | 0.123253 | -437.833779 | -437.82564 | -437.824696 | -437.867665 | 29.358 | N#CCOC1CC2OC12 | N#CCOC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
3,407 | 3.78666 | 2.70222 | 2.17367 | 1.3569 | 63.52 | -0.2438 | 0.0723 | 0.3161 | 692.4021 | 0.148883 | -309.684862 | -309.678014 | -309.67707 | -309.715105 | 26.649 | CC1CC2C(O)C12 | CC1CC2C(O)C12 | true | CC1CC2C(C)C12 | C1CC2CC12 | 98.145 | 26.7678 | 0.6331 | 1 | 1 |
83,869 | 1.87548 | 1.82428 | 1.23642 | 1.3586 | 84.55 | -0.2421 | 0.0697 | 0.3118 | 1,154.3911 | 0.207633 | -388.28369 | -388.274837 | -388.273893 | -388.31667 | 34.892 | CC1C2COCC(C)C12 | CC1COCC2C(C)C12 | false | CC1CCCC2C(C)C12 | C1CC2CC2CO1 | 126.199 | 36.127 | 1.5348 | 1 | 0 |
107,809 | 3.37549 | 1.44916 | 1.25856 | 1.6895 | 82.32 | -0.2243 | 0.0049 | 0.2293 | 1,076.6877 | 0.172169 | -365.96943 | -365.961773 | -365.960829 | -366.001302 | 31.126 | CCC12CN3C(C=C1)C23 | CCC12C=CC3C1N3C2 | false | CCC12CCC3C(C1)C32 | C1=CC2C3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
102,179 | 2.05902 | 1.15119 | 0.80495 | 2.6094 | 82.97 | -0.2552 | 0.0275 | 0.2827 | 1,451.9219 | 0.182467 | -383.259819 | -383.249845 | -383.248901 | -383.295815 | 35.794 | CCC(CC#N)C1CN1 | CCC(CC#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
27,626 | 2.9472 | 1.29998 | 0.90871 | 7.6763 | 76.78 | -0.2145 | -0.0075 | 0.207 | 1,213.9866 | 0.114432 | -413.056769 | -413.048276 | -413.047332 | -413.089783 | 31.022 | CC1=C(N=C(N)N1)C#N | Cc1[nH]c(N)nc1C#N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
70,262 | 3.75597 | 1.12042 | 0.98601 | 1.7166 | 81.51 | -0.2325 | 0.0352 | 0.2678 | 1,248.0856 | 0.158195 | -385.845279 | -385.836685 | -385.835741 | -385.878258 | 33.472 | CC12CC1OC(C2)C#C | C#CC1CC2(C)CC2O1 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
107,943 | 3.76967 | 1.21937 | 1.10399 | 0.8597 | 82.89 | -0.2297 | 0.0886 | 0.3183 | 1,200.4594 | 0.181726 | -387.037105 | -387.028444 | -387.027499 | -387.070047 | 33.831 | COC12CC3C1C3(C)C2 | COC12CC3C1C3(C)C2 | true | CCC12CC3C1C3(C)C2 | C1C2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
36,533 | 3.95419 | 1.01199 | 0.85312 | 4.9321 | 72.59 | -0.2772 | 0.0363 | 0.3135 | 1,329.4384 | 0.148945 | -439.107498 | -439.099296 | -439.098352 | -439.140835 | 30.536 | N#CCC1OCCCO1 | N#CCC1OCCCO1 | true | CCCC1CCCCC1 | C1COCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
18,487 | 5.64657 | 1.2136 | 1.12296 | 4.2336 | 71.86 | -0.2702 | 0.0386 | 0.3088 | 1,062.3804 | 0.143408 | -326.713747 | -326.70644 | -326.705496 | -326.745705 | 27.547 | N#CCC1CC2CC12 | N#CCC1CC2CC12 | true | CCCC1CC2CC12 | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
103,064 | 2.46057 | 1.50583 | 1.10838 | 4.5167 | 69.43 | -0.2647 | 0.0152 | 0.2799 | 1,089.3274 | 0.123921 | -437.837695 | -437.829374 | -437.828429 | -437.871167 | 30.473 | OCC1(C#N)C2COC12 | N#CC1(CO)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 125.127 | 28.3618 | -0.48272 | 3 | 1 |
87,417 | 4.01657 | 1.35723 | 1.22972 | 2.6241 | 75.25 | -0.2416 | 0.0842 | 0.3259 | 1,059.8551 | 0.147812 | -401.859376 | -401.852017 | -401.851073 | -401.891009 | 29.268 | CC1OC11C2C3C1CN23 | CC1OC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CO1 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
77,196 | 3.6906 | 1.04736 | 0.8802 | 2.0178 | 81.99 | -0.2559 | 0.0014 | 0.2574 | 1,304.2267 | 0.132596 | -384.599189 | -384.589826 | -384.588882 | -384.633843 | 34.337 | CC1C(OC1C#C)C#C | C#CC1OC(C#C)C1C | false | CCC1CC(CC)C1C | C1COC1 | 120.151 | 35.491 | 0.6563 | 1 | 0 |
105,281 | 2.40334 | 1.12416 | 0.91047 | 2.5606 | 75.6 | -0.2693 | -0.0557 | 0.2136 | 1,312.6151 | 0.134101 | -418.004833 | -417.995397 | -417.994452 | -418.039707 | 33.244 | CCC1(NC1C=O)C#N | CCC1(C#N)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
86,297 | 1.84992 | 1.50584 | 1.22388 | 2.8045 | 79.1 | -0.2457 | -0.0283 | 0.2174 | 1,192.9784 | 0.179084 | -424.230566 | -424.220299 | -424.219355 | -424.266333 | 37.049 | CC1OC(C)C1(C)C=O | CC1OC(C)C1(C)C=O | true | CCC1(C)C(C)CC1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
44,775 | 2.36301 | 2.17022 | 1.59834 | 2.0358 | 76.71 | -0.207 | -0.0116 | 0.1954 | 907.4002 | 0.148791 | -401.872345 | -401.865479 | -401.864535 | -401.903251 | 28.602 | O=C1CC2CC11CCN21 | O=C1CC2CC13CCN23 | false | CC1CC2CC13CCC23 | O=C1CC2CC13CCN23 | 123.155 | 32.083 | 0.176 | 2 | 0 |
7,473 | 3.93688 | 1.40903 | 1.30879 | 1.1134 | 73.19 | -0.253 | 0.0405 | 0.2934 | 1,008.2429 | 0.152145 | -347.763597 | -347.755256 | -347.754312 | -347.796106 | 32.006 | OC1(CC#C)CCC1 | C#CCC1(O)CCC1 | false | CCCC1(C)CCC1 | C1CCC1 | 110.156 | 32.2508 | 0.9247 | 1 | 1 |
100,646 | 2.41799 | 1.08459 | 0.95688 | 3.4368 | 82.35 | -0.2942 | 0.0202 | 0.3143 | 1,377.811 | 0.191086 | -404.372373 | -404.361277 | -404.360333 | -404.408183 | 40.585 | CCC(C)C(C)(O)C#N | CCC(C)C(C)(O)C#N | true | CCC(C)C(C)(C)CC | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
77,107 | 3.35537 | 1.11092 | 0.93075 | 1.753 | 79.87 | -0.242 | 0.0448 | 0.2868 | 1,265.3203 | 0.146398 | -401.870983 | -401.862132 | -401.861188 | -401.904428 | 33.834 | OC1C(CC11CN1)C#C | C#CC1CC2(CN2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(C1)CN2 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
100,483 | 3.34673 | 0.62703 | 0.54798 | 0.8836 | 86.07 | -0.2487 | 0.0388 | 0.2876 | 1,988.6749 | 0.155492 | -385.823193 | -385.812159 | -385.811215 | -385.861526 | 38.306 | CC(CO)C#CCC#C | C#CCC#CC(C)CO | false | CCCCCC(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
36,078 | 3.73086 | 1.23539 | 1.14731 | 4.2059 | 75.49 | -0.2512 | 0.0302 | 0.2814 | 1,098.6527 | 0.137502 | -380.818251 | -380.810811 | -380.809867 | -380.850758 | 28.398 | N#CCC12C3CC1CN23 | N#CCC12C3CC1N2C3 | false | CCCC12C3CC1C2C3 | C1C2CN3C1C23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
123,921 | 3.54896 | 1.5845 | 1.13242 | 4.3913 | 70.99 | -0.2071 | 0.0089 | 0.2161 | 1,020.1421 | 0.128612 | -434.053068 | -434.046269 | -434.045324 | -434.084165 | 27.243 | C1CNC2=NOC=C2N1 | c1onc2c1NCCN2 | false | C1CCC2CCCC2C1 | c1onc2c1NCCN2 | 125.131 | 33.4824 | 0.512 | 4 | 2 |
47,494 | 2.97188 | 1.36721 | 1.05521 | 3.251 | 67.95 | -0.2648 | 0.0088 | 0.2736 | 1,119.4087 | 0.136566 | -458.98441 | -458.976752 | -458.975808 | -459.017108 | 29.256 | O=C1CC2(CO2)CCO1 | O=C1CC2(CCO1)CO2 | false | CC1CCCC2(CC2)C1 | O=C1CC2(CCO1)CO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
24,298 | 3.99824 | 1.59466 | 1.24056 | 2.7858 | 79.53 | -0.1938 | 0.0367 | 0.2305 | 987.6429 | 0.14049 | -380.883286 | -380.876846 | -380.875902 | -380.913958 | 26.601 | C1C2NC2C2=CC=CN12 | c1cc2n(c1)CC1NC21 | false | C1CC2CC3CC3C2C1 | c1cc2n(c1)CC1NC21 | 120.155 | 34.0967 | 0.5146 | 2 | 1 |
60,932 | 2.75053 | 1.14665 | 0.93809 | 3.8282 | 65.29 | -0.2448 | -0.0294 | 0.2154 | 1,241.5953 | 0.133216 | -496.069766 | -496.06044 | -496.059496 | -496.104282 | 34.043 | OC(C=O)C1C(O)C1O | O=CC(O)C1C(O)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 132.115 | 27.5744 | -2.1022 | 4 | 3 |
117,241 | 3.93786 | 0.76621 | 0.73681 | 3.4325 | 82.13 | -0.241 | -0.0101 | 0.2309 | 1,664.7066 | 0.179811 | -424.220988 | -424.210698 | -424.209754 | -424.257105 | 36.447 | COCC(=O)C1CC1C | COCC(=O)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
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