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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,641 | 3.21875 | 2.33144 | 2.06947 | 1.7089 | 75.72 | -0.2091 | 0.0789 | 0.288 | 772.5659 | 0.152394 | -364.741473 | -364.7362 | -364.735256 | -364.770663 | 24.234 | C1C2C3C4C3C3C4C1N23 | C1C2C3C4C3C3C4C1N23 | true | C1C2C3C1C1C4C2C3C14 | C1C2C3C4C3C3C4C1N23 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
76,130 | 3.15531 | 1.32095 | 1.12215 | 3.2843 | 68.9 | -0.2752 | 0.0231 | 0.2983 | 1,079.0235 | 0.123321 | -437.860555 | -437.852062 | -437.851118 | -437.893534 | 31.872 | OC1C(C#N)C2CC12O | N#CC1C(O)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 125.127 | 28.1666 | -0.74832 | 3 | 2 |
128,101 | 1.88985 | 1.78294 | 0.98494 | 1.6349 | 82.86 | -0.1993 | 0.0337 | 0.2329 | 1,247.4499 | 0.17114 | -399.353237 | -399.343151 | -399.342207 | -399.388788 | 35.711 | CNC1=C(C)NN=C1C | CNc1c(C)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 125.175 | 37.6084 | 1.06824 | 2 | 2 |
50,889 | 5.09757 | 0.73589 | 0.71299 | 4.8445 | 67.17 | -0.2729 | -0.02 | 0.2529 | 1,537.2413 | 0.100406 | -470.04356 | -470.034477 | -470.033533 | -470.079653 | 30.332 | N=CNC(=O)OCC#N | N#CCOC(=O)NC=N | false | CCCCC(C)CCC | 127.103 | 28.8804 | -0.15675 | 4 | 2 | |
34,651 | 3.32406 | 1.15239 | 0.89331 | 1.4125 | 94.82 | -0.2116 | -0.0365 | 0.175 | 1,309.8858 | 0.160076 | -348.741987 | -348.733505 | -348.732561 | -348.775379 | 32.831 | C#CC1=CCCCC=C1 | C#CC1=CCCCC=C1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
96,921 | 2.77553 | 1.34336 | 1.08736 | 1.85 | 78.26 | -0.246 | 0.0074 | 0.2534 | 1,147.55 | 0.122209 | -400.673439 | -400.664896 | -400.663952 | -400.707023 | 31.351 | CN=C1OC2C(C#C)C12 | C#CC1C2OC(=NC)C12 | false | CCC1CC2C(CC)C12 | N=C1OC2CC12 | 121.139 | 34.045 | 0.2927 | 2 | 0 |
48,934 | 4.2706 | 1.54985 | 1.35972 | 2.9828 | 67.99 | -0.2441 | -0.0313 | 0.2128 | 916.4422 | 0.112722 | -420.574424 | -420.567962 | -420.567018 | -420.605363 | 25.78 | O=CC12OC3C4C3C1C24 | O=CC12OC3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | O1C2C3C2C2C1C32 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
73,800 | 2.69626 | 1.25963 | 0.92198 | 0.8644 | 92.48 | -0.2241 | 0.0292 | 0.2533 | 1,323.0408 | 0.180946 | -349.952451 | -349.942639 | -349.941695 | -349.986829 | 36.775 | CC1=C(C)C(CC1)C#C | C#CC1CCC(C)=C1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
26,690 | 2.28303 | 1.55171 | 0.93721 | 2.3607 | 77.69 | -0.1739 | 0.0467 | 0.2205 | 1,238.0367 | 0.145556 | -439.122593 | -439.112315 | -439.111371 | -439.157454 | 36.589 | CC1=C(O)C(O)=C(C)N1 | Cc1[nH]c(C)c(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.143 | 33.5963 | 1.04274 | 2 | 3 |
88,573 | 3.46351 | 1.0009 | 0.97318 | 3.0913 | 83.17 | -0.2192 | 0.015 | 0.2341 | 1,327.119 | 0.171325 | -403.124531 | -403.115627 | -403.114683 | -403.159034 | 32.556 | CC1NC1C1=CCOC1 | CC1NC1C1=CCOC1 | true | CC1CC1C1CCCC1 | C1=C(C2CN2)COC1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
125,903 | 3.93846 | 1.35252 | 1.1301 | 4.9865 | 71.28 | -0.2117 | -0.0355 | 0.1762 | 1,064.9324 | 0.125732 | -434.033505 | -434.026153 | -434.025209 | -434.065506 | 28.223 | CC1CC2=C(N1)N=NO2 | CC1Cc2onnc2N1 | false | CC1CC2CCCC2C1 | C1Cc2onnc2N1 | 125.131 | 31.0867 | 0.4261 | 4 | 1 |
114,068 | 2.74901 | 1.19572 | 0.99602 | 1.0535 | 87.39 | -0.2362 | 0.0845 | 0.3207 | 1,334.4543 | 0.203753 | -388.266728 | -388.256635 | -388.255691 | -388.301293 | 37.765 | COC1CC2(C)CC12C | COC1CC2(C)CC12C | true | CCC1CC2(C)CC12C | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
131,150 | 3.7894 | 1.25216 | 1.03007 | 3.2654 | 66.96 | -0.2725 | -0.0457 | 0.2268 | 1,114.355 | 0.112209 | -453.8853 | -453.877718 | -453.876774 | -453.918011 | 28.526 | OC1(CC1)C1=NON=C1 | OC1(c2cnon2)CC1 | false | CC1(C2CCCC2)CC1 | c1nonc1C1CC1 | 126.115 | 27.4288 | 0.051 | 4 | 1 |
16,105 | 4.23259 | 1.61488 | 1.41925 | 0.985 | 78.34 | -0.2338 | 0.0547 | 0.2886 | 936.4327 | 0.154999 | -310.644117 | -310.636845 | -310.635901 | -310.675173 | 29.206 | C#CC12CC1CCC2 | C#CC12CCCC1C2 | false | CCC12CCCC1C2 | C1CC2CC2C1 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
126,245 | 2.18238 | 1.41231 | 0.92582 | 5.6211 | 79.6 | -0.2016 | 0.0232 | 0.2248 | 1,302.9924 | 0.159986 | -415.386323 | -415.376795 | -415.375851 | -415.421842 | 33.893 | CCC1=C(NC)NN=N1 | CCc1nn[nH]c1NC | false | CCC1CCCC1CC | c1c[nH]nn1 | 126.163 | 35.3074 | 0.4088 | 3 | 2 |
58,529 | 2.95617 | 1.26361 | 1.10455 | 2.2421 | 78.59 | -0.2493 | 0.0169 | 0.2662 | 1,190.975 | 0.181546 | -424.241107 | -424.231809 | -424.230865 | -424.274586 | 36.403 | CC(O)C1(O)CC=CC1 | CC(O)C1(O)CC=CC1 | true | CC(C)C1(C)CCCC1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
54,139 | 2.31571 | 1.3963 | 1.1183 | 1.7641 | 79.98 | -0.2394 | -0.0129 | 0.2265 | 1,204.0029 | 0.178287 | -424.242213 | -424.231666 | -424.230722 | -424.277136 | 39.317 | CC(=O)C1(C)CC1(C)O | CC(=O)C1(C)CC1(C)O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
59,510 | 2.42439 | 1.14274 | 0.86483 | 4.5346 | 77.94 | -0.2539 | 0.027 | 0.2809 | 1,382.4069 | 0.168728 | -440.262619 | -440.252575 | -440.251631 | -440.298196 | 36.239 | CC(O)C1CC1OC=N | CC(O)C1CC1OC=N | true | CCCC1CC1C(C)C | C1CC1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
120,039 | 2.34033 | 1.1629 | 0.86946 | 2.2272 | 82.45 | -0.2426 | 0.0782 | 0.3208 | 1,429.7622 | 0.20469 | -425.406376 | -425.396204 | -425.39526 | -425.441491 | 37.731 | COCC1C(C)CC1O | COCC1C(C)CC1O | true | CCCC1C(C)CC1C | C1CCC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
46,296 | 3.29716 | 1.36866 | 1.26063 | 3.6795 | 71.02 | -0.2328 | 0.0117 | 0.2445 | 1,028.7949 | 0.126742 | -434.069213 | -434.061783 | -434.060839 | -434.101455 | 28.023 | N=C1OCC11CNC=N1 | N=C1OCC12CNC=N2 | false | CC1CCC12CCCC2 | N=C1OCC12CNC=N2 | 125.131 | 32.9044 | -0.63583 | 4 | 2 |
45,416 | 2.74424 | 1.76501 | 1.74308 | 4.3323 | 68.1 | -0.2315 | -0.0208 | 0.2106 | 874.4804 | 0.127228 | -437.912709 | -437.905971 | -437.905027 | -437.94366 | 27.213 | O=C1NC2COC1C=C2 | O=C1NC2C=CC1OC2 | false | CC1CC2CCC1CC2 | O=C1NC2C=CC1OC2 | 125.127 | 30.8107 | -0.5602 | 2 | 1 |
495 | 20.3785 | 1.39567 | 1.35792 | 2.1557 | 52.99 | -0.2549 | -0.0302 | 0.2247 | 817.4048 | 0.093631 | -269.20692 | -269.199987 | -269.199043 | -269.238076 | 23.097 | O=CCCC#C | C#CCCC=O | false | CCCCCC | 82.102 | 24.131 | 0.5987 | 1 | 0 | |
103,158 | 1.94716 | 1.5639 | 1.24724 | 2.772 | 80.26 | -0.2257 | 0.0306 | 0.2563 | 1,171.0734 | 0.181231 | -420.403329 | -420.393304 | -420.39236 | -420.437863 | 37.054 | CNC1(C)C(C)OC1=N | CNC1(C)C(=N)OC1C | false | CCC1(C)C(C)CC1C | N=C1CCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
96,233 | 2.13213 | 1.47328 | 1.06731 | 0.2039 | 93.85 | -0.2341 | 0.0247 | 0.2589 | 1,285.5262 | 0.230861 | -352.37638 | -352.366899 | -352.365954 | -352.410159 | 37.433 | CC1CCCC=CC1C | CC1C=CCCCC1C | false | CC1CCCCCC1C | C1=CCCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
14,719 | 10.4381 | 0.57602 | 0.5515 | 2.3039 | 83.54 | -0.2407 | -0.009 | 0.2316 | 1,899.8053 | 0.127766 | -346.54694 | -346.537516 | -346.536572 | -346.581748 | 32.647 | OCCCC#CC#C | C#CC#CCCCO | false | CCCCCCCC | 108.14 | 32.9288 | 0.3955 | 1 | 1 | |
3,379 | 5.32935 | 2.42306 | 2.20789 | 3.2387 | 57.49 | -0.2584 | 0.0084 | 0.2668 | 625.5682 | 0.103421 | -303.460335 | -303.45451 | -303.453565 | -303.489897 | 21.68 | N#CC1C2CCN12 | N#CC1C2CCN12 | true | CCC1C2CCC12 | C1CN2CC12 | 94.117 | 24.512 | -0.03352 | 2 | 0 |
104,883 | 2.32114 | 1.41028 | 1.12137 | 0.5029 | 81.08 | -0.2563 | 0.0814 | 0.3377 | 1,236.9776 | 0.205239 | -425.441536 | -425.431626 | -425.430681 | -425.476461 | 36.773 | CCC1(CCCO1)OC | CCC1(OC)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
14,810 | 2.54909 | 2.23272 | 1.32996 | 2.4913 | 63.5 | -0.2785 | -0.0031 | 0.2754 | 882.1625 | 0.094581 | -361.410349 | -361.402816 | -361.401872 | -361.44289 | 26.485 | C#CC1OCC1C#N | C#CC1OCC1C#N | true | CCC1CCC1CC | C1COC1 | 107.112 | 27.676 | 0.15818 | 2 | 0 |
94,423 | 2.53909 | 1.43482 | 1.28068 | 1.7817 | 69.45 | -0.2503 | -0.039 | 0.2113 | 1,060.4326 | 0.134669 | -458.945453 | -458.937238 | -458.936294 | -458.978543 | 30.852 | OC1CCC11OCC1=O | O=C1COC12CCC2O | false | CC1CCC12CCC2C | O=C1COC12CCC2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
16,221 | 3.18898 | 2.34988 | 1.53408 | 4.4088 | 57.44 | -0.2637 | -0.0124 | 0.2513 | 801.7501 | 0.107852 | -419.694568 | -419.68787 | -419.686926 | -419.725761 | 24.585 | O=C1OCCC11CO1 | O=C1OCCC12CO2 | false | CC1CCCC12CC2 | O=C1OCCC12CO2 | 114.1 | 24.259 | -0.2977 | 3 | 0 |
54,372 | 3.21248 | 1.37445 | 1.27364 | 2.384 | 76.99 | -0.2397 | -0.0215 | 0.2182 | 1,068.1938 | 0.147581 | -401.904413 | -401.896398 | -401.895454 | -401.937639 | 30.038 | CC(=O)C12C3CC1CN23 | CC(=O)C12C3CC1N2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
131,042 | 4.58987 | 1.16356 | 0.92824 | 5.3322 | 70.65 | -0.2381 | -0.0787 | 0.1594 | 1,150.2168 | 0.090603 | -448.948743 | -448.941413 | -448.940469 | -448.982247 | 25.797 | O=CNC1=CN=CN=N1 | O=CNc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.103 | 29.5137 | -0.5601 | 4 | 1 |
37,157 | 4.01371 | 1.909 | 1.66296 | 1.3798 | 74.57 | -0.2242 | 0.0731 | 0.2972 | 833.8898 | 0.138785 | -380.709402 | -380.703761 | -380.702816 | -380.738953 | 25.028 | C1C2C3C4N5CC4(C35)N12 | C1C2C3C4N5CC4(C35)N12 | true | C1C2C3C4C5CC4(C12)C53 | C1C2C3C4N5CC4(C35)N12 | 120.155 | 30.997 | -0.8808 | 2 | 0 |
99,832 | 1.86493 | 1.5697 | 1.22908 | 2.6197 | 70.81 | -0.241 | 0.0045 | 0.2455 | 1,109.8397 | 0.134728 | -455.132593 | -455.122816 | -455.121871 | -455.166898 | 36.624 | NC(=O)C(N)(CO)C#C | C#CC(N)(CO)C(N)=O | false | CCC(C)(CC)C(C)C | 128.131 | 32.0316 | -2.2053 | 3 | 3 | |
66,878 | 3.08114 | 1.93603 | 1.71448 | 1.3223 | 77.3 | -0.1903 | -0.0201 | 0.1702 | 851.3392 | 0.137048 | -384.579551 | -384.573173 | -384.572229 | -384.609681 | 27.702 | OC12C3C=C4CC1C4C23 | OC12C3C=C4CC1C4C32 | false | CC12C3CC4CC1C2C43 | C1=C2CC3C2C2C1C32 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
40,618 | 4.18674 | 1.11035 | 1.08745 | 1.7206 | 79.88 | -0.2343 | 0.0021 | 0.2364 | 1,191.6257 | 0.160371 | -385.822161 | -385.814837 | -385.813893 | -385.854147 | 29.643 | C1CC1C1C2OC1C=C2 | C1=CC2OC1C2C1CC1 | false | C1CC1C1C2CCC1C2 | C1=CC2OC1C2C1CC1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
29,399 | 4.98387 | 0.85992 | 0.75471 | 3.3838 | 74.7 | -0.211 | -0.0068 | 0.2043 | 1,456.1535 | 0.123778 | -437.943351 | -437.934676 | -437.933732 | -437.97738 | 31.018 | CC1=CNC(OC=O)=C1 | Cc1c[nH]c(OC=O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.127 | 32.2217 | 0.85832 | 2 | 1 |
81,405 | 4.34046 | 1.15651 | 1.10582 | 4.749 | 68.47 | -0.2606 | 0.0095 | 0.2701 | 1,093.5605 | 0.125303 | -437.860876 | -437.853449 | -437.852504 | -437.892686 | 28.835 | OC1C2CC1C(O2)C#N | N#CC1OC2CC1C2O | false | CCC1CC2CC1C2C | C1OC2CC1C2 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
123,300 | 3.63727 | 1.33639 | 0.98965 | 3.1072 | 83.04 | -0.22 | 0.0091 | 0.2291 | 1,138.4281 | 0.114142 | -379.626258 | -379.618831 | -379.617887 | -379.658448 | 27.988 | C#CC1=C2CCN2N=C1 | C#Cc1cnn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(n1)CC2 | 118.139 | 33.866 | 0.4205 | 2 | 0 |
98,291 | 3.73859 | 0.91403 | 0.79092 | 3.3692 | 85.25 | -0.2213 | 0.0351 | 0.2564 | 1,534.6093 | 0.19288 | -404.362296 | -404.351938 | -404.350994 | -404.398374 | 37.346 | CCC(=O)N(C)C1CC1 | CCC(=O)N(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
33,108 | 6.51082 | 0.7528 | 0.68344 | 1.5545 | 80.5 | -0.2073 | 0.0288 | 0.2361 | 1,665.892 | 0.158017 | -423.04946 | -423.039968 | -423.039024 | -423.084738 | 33.337 | COCC1=COC(C)=C1 | COCc1coc(C)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.155 | 34.158 | 1.73442 | 2 | 0 |
2,164 | 3.87419 | 3.13354 | 1.80854 | 3.8231 | 58.06 | -0.2323 | 0.0627 | 0.295 | 693.8648 | 0.127706 | -341.886905 | -341.880196 | -341.879252 | -341.917425 | 24.201 | CN1CCNC1=O | CN1CCNC1=O | true | CC1CCCC1C | O=C1NCCN1 | 100.121 | 26.0287 | -0.3586 | 1 | 1 |
54,146 | 2.39354 | 1.42385 | 1.11914 | 2.7056 | 76.57 | -0.2368 | 0.0269 | 0.2637 | 1,175.3548 | 0.168624 | -440.317125 | -440.307033 | -440.306089 | -440.351287 | 38.446 | CC1(C)CC1(O)C(N)=O | CC1(C)CC1(O)C(N)=O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
5,611 | 3.40788 | 2.03593 | 1.29534 | 2.4227 | 67.33 | -0.1974 | 0.048 | 0.2454 | 927.8295 | 0.13145 | -379.953566 | -379.945471 | -379.944526 | -379.986762 | 28.072 | COC1=NC=CN1C | COc1nccn1C | false | CCC1CCCC1C | c1c[nH]cn1 | 112.132 | 29.76 | 0.4287 | 3 | 0 |
17,125 | 4.92136 | 1.37451 | 1.318 | 4.6375 | 61.85 | -0.2509 | 0.0325 | 0.2834 | 945.3083 | 0.118887 | -399.792642 | -399.785374 | -399.784429 | -399.824848 | 26.425 | O=C1CC(N1)C1CO1 | O=C1CC(C2CO2)N1 | false | CC1CC(C2CC2)C1 | O=C1CC(C2CO2)N1 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
66,324 | 2.44903 | 1.47391 | 1.32891 | 2.0539 | 78.25 | -0.2486 | 0.0166 | 0.2651 | 1,067.5623 | 0.147412 | -401.930023 | -401.921509 | -401.920565 | -401.962822 | 32.781 | CC1(CCOC=N1)C#C | C#CC1(C)CCOC=N1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
89,669 | 2.80113 | 1.32165 | 1.0904 | 2.1158 | 84.37 | -0.2239 | 0.0203 | 0.2442 | 1,188.9268 | 0.156084 | -385.826661 | -385.817332 | -385.816388 | -385.86024 | 35.475 | CC1OC2(CC12C)C#C | C#CC12CC1(C)C(C)O2 | false | CCC12CC(C)C1(C)C2 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
6,188 | 3.51448 | 1.64148 | 1.50161 | 4.3856 | 67.56 | -0.26 | 0.0186 | 0.2786 | 933.7242 | 0.153329 | -385.007801 | -384.999822 | -384.998878 | -385.039856 | 30.31 | CC1(C)CCC(=O)O1 | CC1(C)CCC(=O)O1 | true | CC1CCC(C)(C)C1 | O=C1CCCO1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
85,130 | 2.02003 | 1.80111 | 1.14621 | 3.3649 | 75.85 | -0.2256 | -0.0298 | 0.1958 | 1,124.3251 | 0.157896 | -423.016752 | -423.00796 | -423.007015 | -423.050608 | 32.49 | CC1CC(=O)C11CCO1 | CC1CC(=O)C12CCO2 | false | CC1CC(C)C12CCC2 | O=C1CCC12CCO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
88,634 | 3.39973 | 1.06612 | 0.97167 | 2.6855 | 80.99 | -0.2622 | 0.0285 | 0.2908 | 1,300.5322 | 0.171017 | -403.140649 | -403.131874 | -403.13093 | -403.174591 | 33.164 | CC1CC1C1CC(=N)O1 | CC1CC1C1CC(=N)O1 | true | CC1CC(C2CC2C)C1 | N=C1CC(C2CC2)O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
129,691 | 3.2743 | 1.18511 | 0.91064 | 1.8183 | 65.58 | -0.2138 | -0.015 | 0.1988 | 1,195.4776 | 0.101655 | -470.025735 | -470.017373 | -470.016429 | -470.059638 | 29.399 | NC1=C(NN=C1)OC=O | Nc1cn[nH]c1OC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.103 | 29.6921 | -0.4729 | 4 | 2 |
36,925 | 4.39766 | 0.94159 | 0.83466 | 1.8949 | 81.65 | -0.229 | 0.0162 | 0.2452 | 1,409.7071 | 0.171396 | -403.111605 | -403.103139 | -403.102195 | -403.145631 | 31.495 | C(C1OCC=C1)N1CC1 | C1=CC(CN2CC2)OC1 | false | C1CCC(CC2CC2)C1 | C1=CC(CN2CC2)OC1 | 125.171 | 35.32 | 0.257 | 2 | 0 |
17,523 | 4.66822 | 1.78196 | 1.64635 | 1.9868 | 67.07 | -0.225 | 0.0733 | 0.2984 | 838.1089 | 0.142526 | -363.778917 | -363.771962 | -363.771018 | -363.810113 | 26.776 | COC12CC3C1N3C2 | COC12CC3C1N3C2 | true | CCC12CC3C(C1)C32 | C1C2CN3C1C23 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
96,492 | 2.58316 | 1.53845 | 1.10154 | 1.6656 | 76.67 | -0.2537 | 0.0037 | 0.2574 | 1,147.59 | 0.171787 | -440.289908 | -440.281426 | -440.280482 | -440.322733 | 32.619 | CC1OCCCN=CO1 | CC1OC=NCCCO1 | false | CC1CCCCCCC1 | C1=NCCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
84,419 | 3.29216 | 1.27826 | 0.96503 | 0.9873 | 71.42 | -0.2435 | -0.0383 | 0.2052 | 1,151.086 | 0.112778 | -453.972259 | -453.964106 | -453.963162 | -454.005592 | 29.746 | OC1C=CN(C=O)C1=N | N=C1C(O)C=CN1C=O | false | CCC1CCC(C)C1C | N=C1CC=CN1 | 126.115 | 30.7765 | -0.68973 | 3 | 2 |
104,030 | 2.59058 | 1.33536 | 1.18149 | 1.7088 | 84.1 | -0.2541 | 0.0843 | 0.3384 | 1,200.8206 | 0.20595 | -388.295524 | -388.286507 | -388.285563 | -388.328689 | 35.744 | CCC1(C)CC2OC2C1 | CCC1(C)CC2OC2C1 | true | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
14,947 | 4.11974 | 1.31661 | 1.08139 | 2.9482 | 75.53 | -0.243 | -0.0174 | 0.2256 | 1,118.1358 | 0.178748 | -349.042838 | -349.034989 | -349.034045 | -349.075451 | 29.748 | O=CC1CCCCC1 | O=CC1CCCCC1 | true | CCC1CCCCC1 | C1CCCCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
19,131 | 2.78362 | 2.11597 | 1.48238 | 2.8454 | 70.1 | -0.2593 | 0.0224 | 0.2817 | 884.8606 | 0.130576 | -342.750418 | -342.742872 | -342.741928 | -342.78234 | 28.144 | N#CC1(CC1)N1CC1 | N#CC1(N2CC2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1N1CC1 | 108.144 | 29.151 | 0.35818 | 2 | 0 |
43,240 | 4.19583 | 1.70167 | 1.51224 | 4.1767 | 76.87 | -0.2198 | -0.07 | 0.1498 | 856.6113 | 0.113716 | -383.389204 | -383.383324 | -383.38238 | -383.419195 | 25.008 | O=C1C=C2C3C4C3C1C24 | O=C1C=C2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | O=C1C=C2C3C1C1C2C31 | 118.135 | 30.54 | 0.6173 | 1 | 0 |
128,495 | 2.45537 | 1.52114 | 0.9449 | 2.147 | 74.69 | -0.2214 | -0.0055 | 0.2159 | 1,169.7613 | 0.099543 | -436.64038 | -436.632077 | -436.631132 | -436.673696 | 29.773 | COC1=C(C=NO1)C#C | C#Cc1cnoc1OC | false | CCC1CCCC1CC | c1cnoc1 | 123.111 | 30.99 | 0.6645 | 3 | 0 |
109,828 | 2.3665 | 0.97902 | 0.82399 | 1.8898 | 79.33 | -0.2499 | -0.0246 | 0.2253 | 1,466.4308 | 0.180051 | -424.214073 | -424.203541 | -424.202597 | -424.250887 | 37.028 | CC1C(CO)C1CC=O | CC1C(CO)C1CC=O | true | CCCC1C(C)C1CC | C1CC1 | 128.171 | 33.9108 | 0.4498 | 2 | 1 |
54,236 | 2.35854 | 1.54064 | 1.28192 | 0.9659 | 65.74 | -0.2351 | 0.0061 | 0.2412 | 1,031.2382 | 0.125028 | -471.249634 | -471.240592 | -471.239648 | -471.283773 | 32.869 | NC(=O)C1(N)CNC1=O | NC(=O)C1(N)CNC1=O | true | CC(C)C1(C)CCC1C | O=C1CCN1 | 129.119 | 29.1225 | -2.701 | 3 | 3 |
53,379 | 3.63157 | 0.77586 | 0.7259 | 1.2951 | 88.13 | -0.2359 | 0.0646 | 0.3006 | 1,664.3937 | 0.182239 | -387.083111 | -387.073164 | -387.07222 | -387.120391 | 35.798 | CC#CC1CCC(O)C1 | CC#CC1CCC(O)C1 | true | CCCC1CCC(C)C1 | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
120,278 | 3.14995 | 1.03604 | 0.90625 | 0.9004 | 71.64 | -0.254 | 0.0722 | 0.3262 | 1,342.7176 | 0.157808 | -460.101958 | -460.092912 | -460.091967 | -460.136523 | 32.849 | COCC1C2OC2C1O | COCC1C(O)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
77,700 | 2.96651 | 1.28538 | 1.06604 | 1.7494 | 82.87 | -0.2549 | 0.0737 | 0.3286 | 1,210.3007 | 0.181391 | -387.047259 | -387.03849 | -387.037546 | -387.080593 | 34.24 | CC1C2(CC2)CC11CO1 | CC1C2(CC2)CC12CO2 | false | CC1C2(CC2)CC12CC2 | C1CC12CC1(CO1)C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
96,192 | 2.2404 | 1.87584 | 1.17685 | 1.5713 | 70.64 | -0.2393 | 0.0575 | 0.2968 | 1,059.1796 | 0.161127 | -460.132579 | -460.124728 | -460.123784 | -460.164905 | 30.369 | OC1COCC2COC12 | OC1COCC2COC12 | true | CC1CCCC2CCC12 | C1CC2OCC2CO1 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
73,392 | 2.63142 | 2.09825 | 1.52887 | 1.5177 | 82 | -0.2168 | 0.0063 | 0.2231 | 941.2844 | 0.173376 | -365.974475 | -365.967457 | -365.966512 | -366.0052 | 30.019 | CC12CCN3C1C=CC23 | CC12CCN3C1C=CC32 | false | CC12CCC3C1CCC32 | C1=CC2C3CCN2C13 | 121.183 | 36.146 | 1.019 | 1 | 0 |
40,518 | 3.01833 | 1.33699 | 1.14849 | 1.6296 | 81.9 | -0.2579 | 0.0838 | 0.3417 | 1,157.6097 | 0.183232 | -387.042302 | -387.034056 | -387.033111 | -387.075893 | 31.845 | C1OC1C12CCC1CC2 | C1CC2(C3CO3)CCC12 | false | C1CC1C12CCC1CC2 | C1CC2(C3CO3)CCC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
18,861 | 4.52823 | 2.25501 | 1.88496 | 1.1795 | 59.59 | -0.2416 | -0.0124 | 0.2292 | 702.1567 | 0.10911 | -378.662638 | -378.65684 | -378.655896 | -378.692218 | 23.292 | OC1C2C3C1N=CN23 | OC1C2N=CN3C1C23 | false | CC1C2CCC3C1C23 | C1=NC2CC3C2N13 | 110.116 | 27.7018 | -1.1758 | 3 | 1 |
132,639 | 3.21663 | 1.42486 | 0.9885 | 2.8446 | 64.8 | -0.2171 | -0.0351 | 0.1821 | 1,076.7193 | 0.090678 | -494.096989 | -494.089706 | -494.088762 | -494.128645 | 27.836 | NC1=CN=C(O)N=C1F | Nc1cnc(O)nc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
22,055 | 4.67219 | 0.62834 | 0.55575 | 3.5669 | 82.24 | -0.2471 | -0.0594 | 0.1877 | 1,868.7284 | 0.109389 | -453.909527 | -453.899007 | -453.898063 | -453.947353 | 34.923 | CC(=NO)C#CC(N)=O | CC(C#CC(N)=O)=NO | false | CCC(C)CCC(C)C | 126.115 | 31.8659 | -0.6748 | 3 | 2 | |
33,235 | 6.32343 | 0.68431 | 0.62649 | 1.7741 | 78.6 | -0.197 | 0.0147 | 0.2117 | 1,771.7955 | 0.160183 | -419.236471 | -419.227437 | -419.226493 | -419.271339 | 32.516 | CCCNC1=COC=N1 | CCCNc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 126.159 | 35.2837 | 1.4965 | 3 | 1 |
125,295 | 2.94028 | 1.32393 | 1.03835 | 3.4083 | 75.39 | -0.2468 | 0.0003 | 0.2471 | 1,143.4352 | 0.125526 | -396.963849 | -396.955497 | -396.954553 | -396.997688 | 29.749 | CC1=CC=NN1CC#N | Cc1ccnn1CC#N | false | CCCC1CCCC1C | c1cn[nH]c1 | 121.143 | 32.577 | 0.7151 | 3 | 0 |
64,667 | 3.95427 | 1.04092 | 1.0333 | 3.269 | 75.83 | -0.2637 | 0.0264 | 0.2901 | 1,219.4431 | 0.147535 | -401.932189 | -401.923733 | -401.922788 | -401.965394 | 32.129 | OC1(CC#N)C2CCC12 | N#CCC1(O)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
91,112 | 2.78862 | 1.90934 | 1.537 | 1.5925 | 73.2 | -0.2355 | 0.0804 | 0.3159 | 933.7506 | 0.161461 | -423.021426 | -423.014305 | -423.013361 | -423.052761 | 28.823 | CC1OC2C3COC1C23 | CC1OC2C3COC1C32 | false | CC1CC2C3CCC1C32 | C1OC2C3COC1C32 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
40,612 | 3.50092 | 1.35599 | 1.18226 | 1.7013 | 78.26 | -0.2081 | 0.0712 | 0.2793 | 1,092.8702 | 0.15952 | -385.776927 | -385.769364 | -385.76842 | -385.809393 | 30.028 | C1OC1C1C2C3CC3C12 | C1OC1C1C2C3CC3C12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3CC3C12 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
7,225 | 5.25806 | 1.19049 | 0.97733 | 3.3133 | 60.65 | -0.2601 | -0.0837 | 0.1764 | 1,093.9697 | 0.094465 | -394.812301 | -394.803926 | -394.802982 | -394.84588 | 29.104 | NC(=N)C(=O)CC#N | N#CCC(=O)C(=N)N | false | CCCC(C)C(C)C | 111.104 | 27.1511 | -0.59485 | 3 | 2 | |
103,956 | 2.46358 | 1.342 | 1.08005 | 1.2558 | 85.64 | -0.2461 | 0.0733 | 0.3195 | 1,243.7752 | 0.204938 | -388.257436 | -388.247752 | -388.246808 | -388.291338 | 37.575 | CC1C2CC(C)(CO)C12 | CC1C2CC(C)(CO)C12 | true | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
2,859 | 6.1689 | 1.32221 | 1.25246 | 2.2365 | 64.41 | -0.2465 | 0.0719 | 0.3185 | 1,010.3691 | 0.160187 | -326.949224 | -326.941088 | -326.940144 | -326.982033 | 29.153 | CCC1NC1CO | CCC1NC1CO | true | CCC1CC1CC | C1CN1 | 101.149 | 28.0885 | -0.2709 | 2 | 2 |
61,030 | 3.74862 | 1.00627 | 0.82815 | 2.2441 | 77.14 | -0.2447 | -0.0378 | 0.2069 | 1,357.8446 | 0.158741 | -423.045125 | -423.036406 | -423.035462 | -423.079192 | 32.371 | OC(C=O)C1CC=CC1 | O=CC(O)C1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
52,223 | 4.2205 | 0.63334 | 0.58099 | 0.9535 | 71.88 | -0.2612 | -0.0505 | 0.2107 | 1,810.2931 | 0.132128 | -458.953397 | -458.943827 | -458.942883 | -458.990006 | 32.299 | O=CCCC1OC1C=O | O=CCCC1OC1C=O | true | CCCCC1CC1CC | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
88,665 | 2.73521 | 1.18817 | 1.09584 | 2.1403 | 82.93 | -0.2412 | 0.0723 | 0.3135 | 1,265.4927 | 0.194112 | -404.313692 | -404.30437 | -404.303426 | -404.348065 | 35.193 | CC1NC1C1CC(C)O1 | CC1CC(C2NC2C)O1 | false | CC1CC(C2CC2C)C1 | C1CC(C2CN2)O1 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
23,245 | 2.77437 | 1.34841 | 1.12097 | 1.3037 | 72.72 | -0.2379 | -0.007 | 0.2309 | 1,120.8945 | 0.134439 | -455.036241 | -455.027554 | -455.02661 | -455.069379 | 32.732 | CN1C2C1C(=NO)C2O | CN1C2C(=NO)C(O)C21 | false | CCC1C(C)C2C(C)C12 | N=C1CC2NC12 | 128.131 | 30.5673 | -1.1263 | 4 | 2 |
43,994 | 2.85476 | 1.70767 | 1.53579 | 5.1523 | 67.27 | -0.2438 | 0.0028 | 0.2466 | 917.4813 | 0.125995 | -437.860705 | -437.853707 | -437.852763 | -437.892144 | 27.66 | O=C1OC23CC12NCC3 | O=C1OC23CCNC12C3 | false | CC1CC23CCCC12C3 | O=C1OC23CCNC12C3 | 125.127 | 28.7907 | -0.5822 | 3 | 1 |
98,585 | 2.78688 | 0.9715 | 0.93145 | 2.3776 | 87.94 | -0.2358 | -0.0074 | 0.2285 | 1,467.781 | 0.20346 | -388.314413 | -388.303655 | -388.302711 | -388.350536 | 38.984 | CCC(=O)C1C(C)C1C | CCC(=O)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
26,751 | 3.12319 | 1.51012 | 1.04295 | 2.3079 | 77.31 | -0.1875 | 0.0434 | 0.2309 | 1,128.7905 | 0.136537 | -418.010632 | -418.002124 | -418.00118 | -418.04405 | 30.772 | CC1=C(O)N2CCC2=N1 | Cc1nc2n(c1O)CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 124.143 | 32.3328 | 0.45322 | 3 | 1 |
15,866 | 2.51669 | 2.04563 | 1.2579 | 4.2706 | 73.13 | -0.2368 | 0.0153 | 0.2521 | 996.7713 | 0.153448 | -343.977958 | -343.969496 | -343.968552 | -344.010756 | 30.68 | CC1CN(C)C1C#N | CC1CN(C)C1C#N | true | CCC1C(C)CC1C | C1CNC1 | 110.16 | 31.195 | 0.46008 | 2 | 0 |
28,235 | 4.66961 | 1.21597 | 0.98542 | 1.5815 | 77.22 | -0.1694 | 0.0382 | 0.2076 | 1,174.6308 | 0.139179 | -418.021222 | -418.013564 | -418.01262 | -418.053253 | 29.573 | NC1=CC2=C(NCC2)O1 | Nc1cc2c(o1)NCC2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)NCC2 | 124.143 | 35.3141 | 0.8298 | 3 | 2 |
122,521 | 4.18164 | 0.56115 | 0.54365 | 1.6651 | 91.08 | -0.2558 | 0.0931 | 0.3489 | 2,215.7713 | 0.226987 | -389.488398 | -389.477213 | -389.476269 | -389.526068 | 39.839 | CCCCC1OC1CC | CCCCC1OC1CC | true | CCCCC1CC1CC | C1CO1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
79,950 | 2.64592 | 1.62804 | 1.31546 | 1.5472 | 81.96 | -0.2208 | 0.0042 | 0.2249 | 1,026.919 | 0.147167 | -364.750428 | -364.742286 | -364.741341 | -364.782675 | 32.064 | CC1C2C=CC(C#C)N12 | C#CC1C=CC2C(C)N12 | false | CCC1CCC2C(C)C12 | C1=CC2CN2C1 | 119.167 | 36.85 | 0.6307 | 1 | 0 |
61,420 | 3.02836 | 0.98188 | 0.81787 | 7.2725 | 71.9 | -0.2368 | 0.0229 | 0.2598 | 1,397.7658 | 0.147484 | -472.459295 | -472.44955 | -472.448606 | -472.494267 | 35.834 | CC(NC(N)=[NH2+])C([O-])=O | CC(NC(N)=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.135 | 28.7245 | -4.2118 | 2 | 3 | |
124,958 | 2.3619 | 1.66728 | 0.98418 | 4.0697 | 76.23 | -0.2081 | -0.0323 | 0.1758 | 1,143.9694 | 0.125375 | -434.118226 | -434.109561 | -434.108617 | -434.151882 | 31.669 | CC1=C(C=O)C(N)=NN1 | Cc1[nH]nc(N)c1C=O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 125.131 | 33.1246 | 0.11282 | 3 | 2 |
16,254 | 3.03236 | 2.07121 | 1.54219 | 1.2874 | 67.13 | -0.2464 | 0.0812 | 0.3276 | 876.2324 | 0.154783 | -384.923933 | -384.916471 | -384.915526 | -384.95587 | 28.774 | OC1COCC11CC1 | OC1COCC12CC2 | false | CC1CCCC12CC2 | C1CC2(CC2)CO1 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
89,977 | 3.47263 | 1.15874 | 1.01688 | 1.8571 | 68.86 | -0.2498 | -0.0405 | 0.2093 | 1,176.2225 | 0.134361 | -458.933329 | -458.924589 | -458.923645 | -458.967467 | 31.085 | OC1CC2(COC2)C1=O | O=C1C(O)CC12COC2 | false | CC1CC2(CCC2)C1C | O=C1CCC12COC2 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
35,025 | 3.10859 | 1.30843 | 1.11148 | 2.387 | 72.13 | -0.2852 | -0.0335 | 0.2518 | 1,071.1235 | 0.101797 | -395.701773 | -395.694158 | -395.693214 | -395.734077 | 27.995 | N#CC1N2CCC12C#N | N#CC1N2CCC12C#N | true | CCC1C2CCC12CC | C1CN2CC12 | 119.127 | 29.068 | -0.13974 | 3 | 0 |
79,453 | 3.26311 | 1.52925 | 1.29442 | 2.1276 | 73.9 | -0.2401 | 0.0672 | 0.3073 | 1,025.0806 | 0.160458 | -422.977595 | -422.9702 | -422.969256 | -423.008976 | 30.242 | CC1C2OC3C2C(O)C13 | CC1C2OC3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CC3C1OC23 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
72,339 | 2.38631 | 2.22772 | 1.63377 | 3.1196 | 70.65 | -0.2361 | 0.0291 | 0.2651 | 885.1706 | 0.137511 | -417.972883 | -417.965881 | -417.964937 | -418.003875 | 28.242 | CC12OC=NC1C1NC21 | CC12OC=NC1C1NC12 | false | CC12CCCC1C1CC12 | C1=NC2C3NC3C2O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
22,009 | 4.15021 | 1.06362 | 0.85117 | 11.4072 | 87.58 | -0.1339 | -0.0313 | 0.1026 | 1,281.8745 | 0.123921 | -434.011591 | -434.003165 | -434.00222 | -434.044705 | 31.354 | CC(=N[O-])C1=CNC=[NH+]1 | CC(=N[O-])c1c[nH]c[nH+]1 | false | CCC(C)C1CCCC1 | c1c[nH+]c[nH]1 | 125.131 | 32.9264 | 0.1356 | 2 | 1 |
116,785 | 3.05737 | 0.84774 | 0.74732 | 3.8478 | 79.26 | -0.237 | 0.0323 | 0.2693 | 1,583.7645 | 0.168504 | -440.249246 | -440.238848 | -440.237904 | -440.286151 | 36.091 | COC=NCC1CC1O | COC=NCC1CC1O | true | CCCCCC1CC1C | C1CC1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
100,467 | 3.64626 | 0.59601 | 0.58061 | 2.6936 | 85.97 | -0.2503 | 0.0353 | 0.2855 | 2,044.5122 | 0.178318 | -424.183873 | -424.172289 | -424.171345 | -424.222652 | 39.891 | COC(C)C#CC(C)O | COC(C)C#CC(C)O | true | CCC(C)CCC(C)C | 128.171 | 35.9278 | 0.4055 | 2 | 1 |
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