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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,731 | 2.64779 | 1.86055 | 1.42617 | 2.871 | 69.16 | -0.2288 | -0.0324 | 0.1964 | 929.4416 | 0.125918 | -437.842488 | -437.835573 | -437.834629 | -437.873824 | 27.15 | O=C1C2CC(N2)C11CO1 | O=C1C2CC(N2)C12CO2 | false | CC1C2CC(C2)C12CC2 | O=C1C2CC(N2)C12CO2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
128,569 | 3.09655 | 1.30148 | 0.92173 | 3.5352 | 71.96 | -0.235 | -0.0494 | 0.1856 | 1,193.4796 | 0.114378 | -453.979423 | -453.971792 | -453.970847 | -454.01173 | 28.47 | COC1=CC(=O)NN=C1 | COc1cn[nH]c(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccn[nH]1 | 126.115 | 31.4097 | -0.2215 | 3 | 1 |
5,773 | 6.14253 | 1.398 | 1.23048 | 2.9397 | 69.06 | -0.2004 | 0.0306 | 0.231 | 960.939 | 0.120579 | -362.671149 | -362.664319 | -362.663375 | -362.702821 | 25.555 | C1OC1C1=CC=CN1 | c1c[nH]c(C2CO2)c1 | false | C1CCC(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 109.128 | 29.4857 | 1.086 | 1 | 1 |
10,109 | 2.20777 | 1.70301 | 1.00534 | 3.1017 | 64.62 | -0.2617 | -0.0023 | 0.2594 | 1,117.4944 | 0.118277 | -395.972878 | -395.964016 | -395.963072 | -396.00741 | 29.988 | NCC(OC=N)C#N | N#CC(CN)OC=N | false | CCCC(CC)CC | 113.12 | 28.3241 | -0.53905 | 4 | 2 | |
58,616 | 2.30472 | 1.42237 | 1.06248 | 2.7253 | 75.25 | -0.2455 | 0.0265 | 0.2719 | 1,191.5103 | 0.169534 | -440.307786 | -440.297887 | -440.296943 | -440.342381 | 37.484 | CC(O)C1(CC1)C(N)=O | CC(O)C1(C(N)=O)CC1 | false | CC(C)C1(C(C)C)CC1 | C1CC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
104,089 | 2.31591 | 1.35992 | 1.1545 | 1.572 | 85.79 | -0.2484 | 0.0118 | 0.2602 | 1,225.4349 | 0.205244 | -388.306775 | -388.297064 | -388.29612 | -388.340743 | 37.766 | CCC1(C)CC=CC1O | CCC1(C)CC=CC1O | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
60,760 | 2.62146 | 1.16287 | 0.83219 | 3.196 | 74.1 | -0.2456 | -0.0541 | 0.1914 | 1,347.2847 | 0.13387 | -455.184359 | -455.174596 | -455.173652 | -455.21986 | 33.61 | CC(C=O)C(=O)NC=N | CC(C=O)C(=O)NC=N | true | CCCC(C)C(C)CC | 128.131 | 32.1544 | -0.45533 | 3 | 2 | |
30,056 | 2.96271 | 1.38632 | 1.00902 | 1.1714 | 83.51 | -0.2006 | 0.0322 | 0.2329 | 1,190.0868 | 0.161504 | -382.076133 | -382.067672 | -382.066728 | -382.109783 | 31.482 | CN1C=CC=C1C1CN1 | Cn1cccc1C1CN1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.1567 | 0.6694 | 2 | 1 |
97,174 | 3.49275 | 1.26056 | 0.97389 | 2.5952 | 88.76 | -0.2239 | -0.0555 | 0.1684 | 1,218.4641 | 0.148645 | -401.96105 | -401.952782 | -401.951838 | -401.994145 | 30.955 | CN=C1OCC=CC=C1 | CN=C1C=CC=CCO1 | false | CCC1CCCCCC1 | N=C1C=CC=CCO1 | 123.155 | 37.591 | 1.1573 | 2 | 0 |
15,497 | 3.80812 | 1.99136 | 1.31834 | 6.0463 | 67.61 | -0.2429 | -0.0432 | 0.1997 | 867.803 | 0.10855 | -378.758684 | -378.751808 | -378.750864 | -378.790024 | 25.095 | N=C1C=CCN1C=O | N=C1C=CCN1C=O | true | CCC1CCCC1C | N=C1C=CCN1 | 110.116 | 29.6367 | -0.00813 | 2 | 1 |
102,519 | 2.1628 | 1.26744 | 0.96792 | 3.1227 | 72.23 | -0.251 | 0.0139 | 0.2649 | 1,269.4077 | 0.158963 | -456.334868 | -456.324927 | -456.323983 | -456.369979 | 35.683 | CNC(CO)C(O)C#N | CNC(CO)C(O)C#N | true | CCC(C)C(CC)CC | 130.147 | 31.5533 | -1.54882 | 4 | 3 | |
113,504 | 3.66701 | 0.97335 | 0.87186 | 3.3824 | 73.75 | -0.2699 | -0.004 | 0.2659 | 1,369.3927 | 0.147421 | -439.087814 | -439.079067 | -439.078123 | -439.121879 | 31.682 | CCC1NC11COC1=O | CCC1NC12COC2=O | false | CCC1CC12CCC2C | O=C1OCC12CN2 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
61,806 | 2.16386 | 1.27019 | 1.04446 | 3.5766 | 82.92 | -0.2479 | 0.0314 | 0.2793 | 1,289.9807 | 0.192898 | -404.372355 | -404.362141 | -404.361197 | -404.407609 | 37.836 | CC(NC=O)C1(C)CC1 | CC(NC=O)C1(C)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
28,394 | 3.19773 | 1.46739 | 1.00701 | 4.1852 | 73.58 | -0.1937 | -0.0391 | 0.1545 | 1,089.8076 | 0.102005 | -470.034083 | -470.026365 | -470.02542 | -470.066229 | 29.656 | NC1=CN=C(O)C(=N)O1 | N=c1oc(N)cnc1O | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
3,893 | 5.82783 | 2.78506 | 1.88448 | 5.3011 | 55.5 | -0.228 | -0.0402 | 0.1878 | 610.7104 | 0.081491 | -339.459612 | -339.454352 | -339.453408 | -339.488597 | 19.748 | O=C1C=CNN=C1 | O=c1cc[nH]nc1 | false | CC1CCCCC1 | O=c1cc[nH]nc1 | 96.089 | 24.8577 | -0.2301 | 2 | 1 |
24,938 | 4.99165 | 1.29092 | 1.03225 | 3.0184 | 68.61 | -0.2024 | -0.0045 | 0.1978 | 1,059.428 | 0.102969 | -436.739811 | -436.732888 | -436.731944 | -436.771429 | 26.394 | O=C1CC2=C(N1)C=CO2 | O=C1Cc2occc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2occc2N1 | 123.111 | 31.0417 | 0.7742 | 2 | 1 |
25,819 | 4.17852 | 1.14067 | 0.89667 | 2.8609 | 68.69 | -0.2199 | -0.0215 | 0.1984 | 1,201.765 | 0.102466 | -470.048129 | -470.040283 | -470.039339 | -470.080782 | 29.44 | NC(=N)C1=CN=C(O)O1 | N=C(N)c1cnc(O)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 127.103 | 29.1839 | -0.33573 | 4 | 3 |
25,445 | 5.37772 | 1.11543 | 0.92381 | 5.3599 | 66.48 | -0.2708 | -0.0889 | 0.1819 | 1,131.5988 | 0.078801 | -468.866057 | -468.858992 | -468.858048 | -468.898921 | 24.887 | O=CN1C=NC(=O)N=C1 | O=Cn1cnc(=O)nc1 | false | CCC1CCC(C)CC1 | O=c1nc[nH]cn1 | 125.087 | 28.4405 | -1.3234 | 5 | 0 |
53,716 | 10.15185 | 0.46174 | 0.44286 | 3.9413 | 100.93 | -0.2825 | -0.1169 | 0.1657 | 2,253.2081 | 0.07541 | -398.330093 | -398.320998 | -398.320054 | -398.365338 | 30.171 | CC(=O)C#CC#CC#N | CC(=O)C#CC#CC#N | true | CCCCCCC(C)C | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
69,737 | 3.2192 | 1.51416 | 1.30756 | 0.3089 | 86.53 | -0.2343 | 0.0284 | 0.2626 | 1,065.6402 | 0.184404 | -349.941808 | -349.934159 | -349.933215 | -349.973431 | 31.526 | CC12CC1C1C=CCC21 | CC12CC1C1C=CCC12 | false | CC12CC1C1CCCC12 | C1=CC2C(C1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
14,828 | 3.6481 | 1.50711 | 1.1498 | 3.8603 | 65.4 | -0.2731 | -0.0007 | 0.2724 | 1,012.052 | 0.106986 | -378.721714 | -378.713839 | -378.712894 | -378.754658 | 26.818 | CN=C1OCC1C#N | CN=C1OCC1C#N | true | CCC1CCC1CC | N=C1CCO1 | 110.116 | 28.414 | 0.18468 | 3 | 0 |
80,882 | 2.45081 | 1.7286 | 1.42795 | 1.6353 | 85.18 | -0.2222 | 0.0852 | 0.3074 | 1,052.0857 | 0.195632 | -367.161093 | -367.153019 | -367.152075 | -367.192913 | 33.396 | CC1C2CC1(C)C1CN21 | CC1C2CC1(C)C1CN21 | true | CC1C2CC1(C)C1CC21 | C1C2CC1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
97,410 | 5.85998 | 0.72995 | 0.70052 | 4.1973 | 81.68 | -0.2354 | 0.0291 | 0.2644 | 1,656.3072 | 0.158501 | -419.146497 | -419.137582 | -419.136638 | -419.181528 | 32.262 | CN=COC1CC2NC12 | CN=COC1CC2NC21 | false | CCCCC1CC2CC12 | C1CC2NC12 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
116,203 | 2.12683 | 1.41598 | 0.95994 | 0.2028 | 92.3 | -0.2567 | 0.0846 | 0.3413 | 1,356.8287 | 0.230558 | -352.366426 | -352.357123 | -352.356179 | -352.400749 | 36.68 | CCC1CCCC11CC1 | CCC1CCCC12CC2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
7,761 | 3.39072 | 1.77721 | 1.24551 | 3.1048 | 66.48 | -0.2434 | -0.0167 | 0.2267 | 943.6763 | 0.130551 | -383.767858 | -383.760353 | -383.759409 | -383.799874 | 28.1 | OC1CC(=O)CC=C1 | O=C1CC=CC(O)C1 | false | CC1CCCC(C)C1 | O=C1CC=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
48,548 | 2.92233 | 1.45853 | 1.40179 | 3.0606 | 76.52 | -0.2393 | -0.028 | 0.2113 | 1,014.1304 | 0.149531 | -401.926617 | -401.919368 | -401.918424 | -401.958415 | 28.425 | O=CC12C3CCC1CN23 | O=CC12C3CCC1N2C3 | false | CCC12C3CCC1C2C3 | C1CC2C3C1CN23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
57,068 | 2.49706 | 1.25086 | 0.96278 | 5.377 | 75.79 | -0.2534 | 0.0293 | 0.2827 | 1,255.6752 | 0.159299 | -419.194536 | -419.184991 | -419.184047 | -419.2292 | 34.895 | NC(C#N)C1CCC1O | N#CC(N)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
28,545 | 3.22728 | 1.37161 | 0.96253 | 1.0952 | 68.63 | -0.2046 | -0.0149 | 0.1896 | 1,118.548 | 0.101928 | -473.890877 | -473.883289 | -473.882345 | -473.922561 | 29.693 | OC1=CN=C(O)C(O)=C1 | Oc1cnc(O)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.099 | 29.2314 | 0.1984 | 4 | 3 |
10,646 | 2.67247 | 1.87491 | 1.35751 | 3.4769 | 62.68 | -0.2681 | 0.0054 | 0.2735 | 929.3215 | 0.116741 | -399.774919 | -399.766517 | -399.765573 | -399.807673 | 30.04 | COC1(CC1O)C#N | COC1(C#N)CC1O | false | CCC1(CC)CC1C | C1CC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
78,741 | 4.91744 | 1.14386 | 1.06383 | 3.8924 | 67.08 | -0.2449 | -0.0295 | 0.2154 | 1,098.0127 | 0.111109 | -457.687682 | -457.680229 | -457.679285 | -457.719665 | 28.351 | OC1C2C3C1OC23C=O | O=CC12OC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
125,186 | 3.60308 | 1.6564 | 1.14282 | 2.3316 | 66.64 | -0.2465 | -0.044 | 0.2026 | 979.1778 | 0.090777 | -452.739918 | -452.733206 | -452.732262 | -452.771449 | 24.845 | CC1=C2N=COC2=NO1 | Cc1onc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2conc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
43,945 | 3.38288 | 1.47942 | 1.4371 | 2.7897 | 77.57 | -0.2589 | 0.0147 | 0.2735 | 982.8618 | 0.149722 | -401.851507 | -401.84476 | -401.843815 | -401.882392 | 28.291 | N=C1OC23CC(CC2)C13 | N=C1OC23CCC(C2)C13 | false | CC1CC23CCC(C2)C13 | N=C1OC23CCC(C2)C13 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
28,817 | 3.1679 | 1.42465 | 1.1058 | 4.0876 | 78.24 | -0.2445 | -0.0789 | 0.1656 | 1,083.9647 | 0.112958 | -416.83843 | -416.830664 | -416.82972 | -416.870869 | 28.585 | CC1=CN=CC(=O)N=C1 | Cc1cncc(=O)nc1 | false | CC1CCCC(C)CC1 | O=c1cncccn1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
75,279 | 3.04784 | 1.46175 | 1.14593 | 4.2429 | 73.6 | -0.2581 | -0.0029 | 0.2552 | 1,082.7988 | 0.136982 | -421.875163 | -421.867531 | -421.866587 | -421.907432 | 28.982 | CC1=CCC2C1OC2=O | CC1=CCC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1OC2C=CCC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
47,427 | 2.9198 | 1.23667 | 0.9207 | 2.8591 | 78.84 | -0.2344 | -0.0208 | 0.2136 | 1,283.1857 | 0.172181 | -403.155086 | -403.146619 | -403.145675 | -403.189038 | 31.899 | O=C1CCCC1C1CN1 | O=C1CCCC1C1CN1 | true | CC1CCCC1C1CC1 | O=C1CCCC1C1CN1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
94,110 | 2.67657 | 1.15815 | 0.96581 | 2.8991 | 77.31 | -0.2594 | 0.0267 | 0.286 | 1,305.2111 | 0.171089 | -440.305995 | -440.29686 | -440.295915 | -440.340944 | 33.202 | CC1CCC(OC=N)O1 | CC1CCC(OC=N)O1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 129.159 | 33.4377 | 1.13507 | 3 | 1 |
80,965 | 2.38075 | 1.37493 | 1.31161 | 0.8433 | 76.5 | -0.2384 | -0.0359 | 0.2025 | 1,113.5894 | 0.156318 | -422.974382 | -422.96534 | -422.964396 | -423.008021 | 33.677 | CC1C2OC1(C)C2C=O | CC1C2OC1(C)C2C=O | true | CCC1C2CC1(C)C2C | C1C2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
17,528 | 3.63644 | 1.77556 | 1.54806 | 0.227 | 79.02 | -0.2383 | 0.0963 | 0.3346 | 928.0795 | 0.177577 | -311.826188 | -311.818615 | -311.81767 | -311.857563 | 30.315 | CC1C2CC3(CC3)C12 | CC1C2CC3(CC3)C12 | true | CC1C2CC3(CC3)C12 | C1C2CC3(CC3)C12 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
67,408 | 2.81818 | 1.52748 | 1.28994 | 3.3174 | 78.28 | -0.2464 | 0.0142 | 0.2606 | 1,028.3929 | 0.136959 | -380.818323 | -380.810636 | -380.809692 | -380.85037 | 29.586 | CC12C3CN1CC23C#N | CC12C3CN1CC32C#N | false | CCC12CC3CC1C32C | C1C2C3CN1C23 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
108,242 | 2.26527 | 1.5262 | 1.17777 | 3.5862 | 71.38 | -0.2424 | 0.0484 | 0.2908 | 1,114.9822 | 0.158286 | -460.115436 | -460.106389 | -460.105445 | -460.148973 | 34.666 | OCC12CCC1(O)C2O | OCC12CCC1(O)C2O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 130.143 | 29.7094 | -1.1355 | 3 | 3 |
49,013 | 3.25766 | 1.39813 | 1.13104 | 1.4986 | 59.46 | -0.2795 | -0.0695 | 0.21 | 1,017.7475 | 0.087672 | -493.689855 | -493.682476 | -493.681532 | -493.722233 | 26.434 | O=CC12COC1C(=O)O2 | O=CC12COC1C(=O)O2 | true | CCC12CCC1C(C)C2 | O=C1OC2COC12 | 128.083 | 24.627 | -1.1203 | 4 | 0 |
111,064 | 2.26715 | 1.50062 | 1.0894 | 1.4965 | 79.77 | -0.2409 | 0.0939 | 0.3349 | 1,206.0426 | 0.181444 | -424.157916 | -424.148664 | -424.14772 | -424.192261 | 34.201 | COC1C2CC1(C2)OC | COC1C2CC1(OC)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
9,890 | 3.9895 | 1.22731 | 1.15076 | 4.7527 | 65.63 | -0.2598 | 0.0131 | 0.2729 | 1,087.6794 | 0.141049 | -400.996469 | -400.987965 | -400.987021 | -401.030137 | 30.101 | CC1(COC=O)CN1 | CC1(COC=O)CN1 | true | CCCCC1(C)CC1 | C1CN1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
61,119 | 2.55268 | 1.23468 | 1.06056 | 5.7917 | 68.86 | -0.2746 | -0.0583 | 0.2163 | 1,145.6833 | 0.096166 | -436.658574 | -436.648831 | -436.647887 | -436.693591 | 33.758 | OC(CC#N)(C=O)C#C | C#CC(O)(C=O)CC#N | false | CCCC(C)(CC)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
97,221 | 1.99312 | 1.78039 | 0.96729 | 5.4099 | 74.36 | -0.2406 | -0.0069 | 0.2337 | 1,192.7861 | 0.136042 | -455.175814 | -455.166913 | -455.165969 | -455.210345 | 30.694 | CN=C1OCCN1C=O | CN=C1OCCN1C=O | true | CCC1CCCC1CC | N=C1NCCO1 | 128.131 | 32.081 | -0.5392 | 3 | 0 |
2,567 | 4.74103 | 2.26325 | 1.72133 | 2.8639 | 52.68 | -0.294 | -0.0677 | 0.2263 | 685.5414 | 0.078181 | -339.424322 | -339.417869 | -339.416924 | -339.454749 | 22.397 | O=CC1(CN1)C#N | N#CC1(C=O)CN1 | false | CCC1(CC)CC1 | C1CN1 | 96.089 | 22.4107 | -0.94912 | 3 | 1 |
29,015 | 3.21416 | 1.57544 | 1.05723 | 1.8905 | 76.79 | -0.2331 | -0.0786 | 0.1546 | 1,041.5371 | 0.10316 | -432.942263 | -432.935039 | -432.934095 | -432.973887 | 27.434 | NC1=NC=CN=C1C=O | Nc1nccnc1C=O | false | CCC1CCCCC1C | c1cnccn1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
55,327 | 1.99457 | 1.74058 | 1.11083 | 3.4222 | 72.51 | -0.2592 | 0.0015 | 0.2606 | 1,105.7396 | 0.136814 | -418.047694 | -418.038951 | -418.038007 | -418.082213 | 31.96 | NC(=O)C1CCC1C#N | N#CC1CCC1C(N)=O | false | CCC1CCC1C(C)C | C1CCC1 | 124.143 | 31.0214 | 0.02148 | 2 | 1 |
63,772 | 3.86097 | 1.01683 | 0.95691 | 3.7137 | 82.21 | -0.2398 | 0.0043 | 0.244 | 1,310.8593 | 0.169182 | -403.131814 | -403.122771 | -403.121827 | -403.165293 | 34.298 | CC1(C)CC2C1N2C=O | CC1(C)CC2C1N2C=O | true | CCC1C2CC(C)(C)C12 | C1CC2NC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
70,439 | 3.01429 | 1.24365 | 1.14055 | 1.8013 | 82.18 | -0.2397 | 0.0884 | 0.3281 | 1,193.5524 | 0.182384 | -387.041951 | -387.033362 | -387.032418 | -387.075122 | 33.239 | CC12CC1CC2C1CO1 | CC12CC1CC2C1CO1 | true | CC12CC1CC2C1CC1 | C1OC1C1CC2CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
2,421 | 4.36498 | 3.39908 | 2.492 | 1.2949 | 60.96 | -0.2222 | 0.0692 | 0.2914 | 594.1535 | 0.126476 | -304.583737 | -304.578036 | -304.577091 | -304.612815 | 22.736 | CC12NC3C1NC23 | CC12NC3C1NC32 | false | CC12CC3C1CC32 | N1C2C3NC2C13 | 96.133 | 26.0404 | -0.9291 | 2 | 2 |
2,057 | 5.04747 | 2.72562 | 1.82082 | 1.3859 | 50.9 | -0.2421 | -0.0374 | 0.2046 | 641.4597 | 0.090725 | -360.53251 | -360.52635 | -360.525406 | -360.563693 | 21.157 | O=C1COC=NC1 | O=C1CN=COC1 | false | CC1CCCCC1 | O=C1CN=COC1 | 99.089 | 24.318 | -0.386 | 3 | 0 |
68,643 | 2.45497 | 2.03717 | 1.53734 | 4.1487 | 71.21 | -0.2467 | -0.0237 | 0.223 | 916.8343 | 0.137403 | -421.868876 | -421.86174 | -421.860796 | -421.900074 | 28.775 | CC12CC(OC1=O)C=C2 | CC12C=CC(C1)OC2=O | false | CC1CC2CCC1(C)C2 | O=C1OC2C=CC1C2 | 124.139 | 31.744 | 0.878 | 2 | 0 |
35,829 | 2.06242 | 1.6791 | 1.01443 | 4.9543 | 80.48 | -0.2457 | -0.0396 | 0.2061 | 1,139.5621 | 0.112729 | -379.646935 | -379.638495 | -379.63755 | -379.681473 | 30.502 | C#CC1=CCNC1C#N | C#CC1=CCNC1C#N | true | CCC1CCCC1CC | C1=CCNC1 | 118.139 | 34.3197 | 0.04138 | 2 | 1 |
133,203 | 2.44361 | 1.74257 | 1.02353 | 4.0438 | 74.67 | -0.2069 | -0.027 | 0.1799 | 1,079.9264 | 0.113307 | -458.102689 | -458.094861 | -458.093917 | -458.134941 | 29.707 | CC1=NNC=C(F)C1=N | Cc1n[nH]cc(F)c1=N | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
8,309 | 4.84314 | 0.9481 | 0.9012 | 0.9558 | 71.96 | -0.2428 | 0.0809 | 0.3237 | 1,351.3268 | 0.175926 | -386.125516 | -386.116396 | -386.115451 | -386.159961 | 32.718 | CC1CC(CCO)O1 | CC1CC(CCO)O1 | true | CCCC1CC(C)C1 | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
98,505 | 2.369 | 1.34978 | 0.92629 | 3.0782 | 76.35 | -0.2622 | -0.0303 | 0.2319 | 1,242.1557 | 0.132995 | -421.796765 | -421.787505 | -421.78656 | -421.830998 | 34.32 | OCC(=O)C1(CC1)C#C | C#CC1(C(=O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
115,695 | 2.50328 | 1.19705 | 0.99719 | 4.4495 | 68.06 | -0.2474 | 0.0114 | 0.2588 | 1,233.3734 | 0.14719 | -476.227407 | -476.217851 | -476.216907 | -476.263031 | 33.721 | NC(=O)C1COC1CO | NC(=O)C1COC1CO | true | CCC1CCC1C(C)C | C1COC1 | 131.131 | 29.5102 | -1.521 | 3 | 2 |
91,661 | 2.56216 | 1.75483 | 1.38172 | 1.6889 | 78.99 | -0.2314 | 0.0823 | 0.3137 | 1,020.9936 | 0.172546 | -403.09771 | -403.090074 | -403.08913 | -403.129334 | 31.154 | CC1OC2CC1C21CN1 | CC1OC2CC1C21CN1 | true | CC1CC2CC1C21CC1 | C1OC2CC1C21CN1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
109,026 | 3.30127 | 1.33293 | 1.05716 | 3.9837 | 79.16 | -0.2477 | -0.0475 | 0.2002 | 1,165.936 | 0.148304 | -401.967905 | -401.95974 | -401.958796 | -402.00099 | 30.687 | CCC1=CC2CN2C1=O | CCC1=CC2CN2C1=O | true | CCC1CC2CC2C1C | O=C1C=CC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
100,262 | 2.05105 | 1.39741 | 1.13175 | 2.2486 | 70.64 | -0.2406 | 0.0261 | 0.2666 | 1,181.7157 | 0.169745 | -477.451439 | -477.441122 | -477.440178 | -477.486527 | 38.351 | CC(CO)(CO)C(N)=O | CC(CO)(CO)C(N)=O | true | CCC(C)(CC)C(C)C | 133.147 | 31.473 | -1.5374 | 3 | 3 | |
113,238 | 4.42878 | 0.76626 | 0.729 | 4.4916 | 80.16 | -0.2715 | 0.0312 | 0.3027 | 1,569.0806 | 0.169207 | -403.148378 | -403.138226 | -403.137282 | -403.183886 | 36.535 | CC1(CC#N)CC1CO | CC1(CC#N)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
94,487 | 4.62651 | 0.73235 | 0.65873 | 3.4647 | 69.65 | -0.2477 | -0.0235 | 0.2241 | 1,622.9514 | 0.12151 | -475.008833 | -474.999451 | -474.998507 | -475.045127 | 31.567 | OC1COC1=NCC=O | O=CCN=C1OCC1O | false | CCCCC1CCC1C | N=C1CCO1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
74,305 | 2.10629 | 1.54886 | 0.93544 | 1.1048 | 91 | -0.2069 | -0.0166 | 0.1903 | 1,305.6302 | 0.182308 | -387.102258 | -387.09308 | -387.092136 | -387.136095 | 34.709 | CC1=CC(C)=CCOC1 | CC1=CCOCC(C)=C1 | false | CC1CCCCC(C)C1 | C1=CCOCC=C1 | 124.183 | 38.333 | 1.9092 | 1 | 0 |
88,994 | 3.80935 | 0.86142 | 0.80765 | 0.8953 | 86.92 | -0.2345 | 0.0828 | 0.3174 | 1,555.2236 | 0.205132 | -388.260714 | -388.251192 | -388.250248 | -388.295995 | 35.755 | CC1CC1OC1CCC1 | CC1CC1OC1CCC1 | true | CC1CC1CC1CCC1 | C1CC(OC2CC2)C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
17,165 | 4.48382 | 1.90657 | 1.57097 | 2.349 | 58.77 | -0.2444 | -0.0441 | 0.2003 | 778.0595 | 0.094582 | -398.476579 | -398.47034 | -398.469396 | -398.507224 | 23.371 | O=CC12NC3C1OC23 | O=CC12NC3C1OC32 | false | CCC12CC3C1CC32 | N1C2C3OC2C13 | 111.1 | 24.3797 | -1.3231 | 3 | 1 |
125,310 | 3.2364 | 1.71537 | 1.13698 | 3.5606 | 76.88 | -0.2316 | -0.0313 | 0.2003 | 1,029.9114 | 0.127597 | -396.972116 | -396.96502 | -396.964076 | -397.003679 | 26.871 | CC1=CCN2N=CN=C12 | CC1=CCn2ncnc21 | false | CC1CCC2CCCC12 | C1=Cc2ncnn2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
804 | 8.02753 | 1.50998 | 1.33081 | 1.6073 | 57.9 | -0.2421 | 0.0067 | 0.2488 | 858.7692 | 0.111964 | -361.653332 | -361.646166 | -361.645221 | -361.684535 | 26.231 | ON=C1CC(O)C1 | ON=C1CC(O)C1 | true | CCC1CC(C)C1 | N=C1CCC1 | 101.105 | 24.4623 | -0.0287 | 3 | 2 |
25,935 | 2.95355 | 1.66852 | 1.06839 | 5.9697 | 64.91 | -0.2185 | -0.0225 | 0.196 | 1,028.5763 | 0.102801 | -470.084584 | -470.077085 | -470.076141 | -470.11671 | 28.504 | NC(=O)N1C=CN=C1O | NC(=O)n1ccnc1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 127.103 | 28.8732 | -0.4845 | 4 | 2 |
84,429 | 2.3605 | 1.71569 | 1.31491 | 2.0498 | 76.53 | -0.2216 | -0.0032 | 0.2183 | 1,042.1388 | 0.158748 | -423.0217 | -423.013163 | -423.012219 | -423.054156 | 33.979 | CC12CC1(O)C(O)C=C2 | CC12C=CC(O)C1(O)C2 | false | CC1CCC2(C)CC12C | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
10,693 | 2.90166 | 1.91332 | 1.33977 | 1.2576 | 66.69 | -0.2627 | 0.0164 | 0.2791 | 931.2122 | 0.127583 | -383.682115 | -383.673657 | -383.672713 | -383.714692 | 31.653 | CC(O)C1(CO1)C#C | C#CC1(C(C)O)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
64,117 | 2.52064 | 1.17313 | 1.11318 | 0.0324 | 94.88 | -0.2938 | 0.07 | 0.3638 | 1,348.609 | 0.25172 | -353.591218 | -353.580874 | -353.57993 | -353.625872 | 41.417 | CC1(C)CCC(C)(C)C1 | CC1(C)CCC(C)(C)C1 | true | CC1(C)CCC(C)(C)C1 | C1CCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
15,905 | 2.5279 | 1.76413 | 1.1806 | 1.4598 | 78.2 | -0.2525 | 0.0722 | 0.3247 | 1,108.5526 | 0.199555 | -350.200614 | -350.191296 | -350.190352 | -350.234075 | 35.086 | CCC1C(C)CC1O | CCC1C(C)CC1O | true | CCC1C(C)CC1C | C1CCC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
114,219 | 4.55447 | 0.89883 | 0.82243 | 1.7542 | 89.61 | -0.2238 | 0.02 | 0.2438 | 1,487.3259 | 0.195221 | -367.204118 | -367.195205 | -367.19426 | -367.238008 | 34.458 | CCC1CC2(CN2)C=C1 | CCC1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 123.199 | 38.2717 | 1.3145 | 1 | 1 |
14,958 | 4.44187 | 1.59691 | 1.22359 | 2.8661 | 72.76 | -0.2386 | 0.0089 | 0.2475 | 992.0736 | 0.142271 | -363.874789 | -363.866699 | -363.865755 | -363.908574 | 28.434 | CN=C1CC=CCO1 | CN=C1CC=CCO1 | true | CCC1CCCCC1 | N=C1CC=CCO1 | 111.144 | 33.068 | 0.9912 | 2 | 0 |
106,231 | 2.57984 | 1.43631 | 1.22211 | 1.3025 | 78.37 | -0.2376 | 0.0175 | 0.255 | 1,137.0769 | 0.170923 | -403.155372 | -403.146511 | -403.145567 | -403.188977 | 33.149 | CCC12N=COC1C2C | CCC12N=COC1C2C | true | CCC12CCCC1C2C | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
99,972 | 2.6145 | 1.10512 | 0.95347 | 4.9388 | 81.96 | -0.2796 | 0.0363 | 0.3159 | 1,331.7703 | 0.191425 | -404.368238 | -404.357171 | -404.356227 | -404.403892 | 40.443 | CC(C#N)C(C)(C)CO | CC(C#N)C(C)(C)CO | true | CCC(C)C(C)(C)CC | 127.187 | 35.6438 | 1.16458 | 2 | 1 | |
333 | 5.7683 | 2.8663 | 2.03108 | 3.263 | 45.03 | -0.3019 | -0.0199 | 0.2821 | 566.4572 | 0.05969 | -284.048718 | -284.042467 | -284.041523 | -284.078408 | 21.363 | OC(C#C)C#N | C#CC(O)C#N | false | CCC(C)CC | 81.074 | 20.4528 | -0.49592 | 2 | 1 | |
112,326 | 3.00818 | 1.30578 | 1.01278 | 5.8 | 68.62 | -0.2529 | 0.0357 | 0.2886 | 1,154.5525 | 0.137364 | -455.152837 | -455.144698 | -455.143754 | -455.185904 | 30.413 | OCC1NC(=O)N2CC12 | O=C1NC(CO)C2CN12 | false | CCC1CC(C)C2CC12 | O=C1NCC2CN12 | 128.131 | 29.8995 | -1.2453 | 2 | 2 |
2,730 | 13.82238 | 0.71797 | 0.69728 | 2.6846 | 64.75 | -0.2624 | 0.0775 | 0.34 | 1,567.0372 | 0.170131 | -348.046236 | -348.036897 | -348.035953 | -348.080684 | 31.727 | OCCCCCO | OCCCCCO | true | CCCCCCC | 104.149 | 28.0226 | 0.1413 | 2 | 2 | |
66,470 | 3.2799 | 1.61111 | 1.49096 | 1.5081 | 82.17 | -0.2207 | 0.0828 | 0.3035 | 998.2954 | 0.171028 | -365.943635 | -365.935946 | -365.935002 | -365.975113 | 31.455 | CC12C3C4C1CC4(C)N23 | CC12CC3C1C1N2C31C | false | CC12CC3C1C1C2C31C | C1C2C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
20,677 | 3.37783 | 2.25157 | 1.3623 | 2.564 | 63.18 | -0.2516 | -0.0673 | 0.1843 | 837.568 | 0.095568 | -398.598598 | -398.591798 | -398.590854 | -398.629665 | 24.849 | CC1=CON=CC1=O | Cc1concc1=O | false | CC1CCCCC1C | O=c1cconc1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
117,518 | 2.29927 | 1.11451 | 0.79976 | 2.7099 | 74.35 | -0.2681 | -0.0362 | 0.2318 | 1,451.3012 | 0.143336 | -439.10327 | -439.092676 | -439.091731 | -439.140312 | 35.701 | CCOC(C#N)C(C)=O | CCOC(C#N)C(C)=O | true | CCCC(CC)C(C)C | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
60,211 | 3.61275 | 0.96637 | 0.85222 | 1.0137 | 86.51 | -0.2404 | 0.082 | 0.3224 | 1,466.7725 | 0.204573 | -388.262035 | -388.252472 | -388.251527 | -388.296987 | 36.329 | CC(C)OC1CC2CC12 | CC(C)OC1CC2CC21 | false | CC(C)CC1CC2CC12 | C1CC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
130,882 | 3.22377 | 1.36864 | 0.96075 | 3.462 | 61.12 | -0.2753 | -0.1195 | 0.1558 | 1,085.937 | 0.0645 | -488.667674 | -488.660408 | -488.659464 | -488.7004 | 25.107 | O=CC1=NC(=O)C=NO1 | O=Cc1nc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cnocn1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
74,890 | 2.76094 | 1.57601 | 1.1217 | 4.1255 | 79.69 | -0.2369 | -0.0473 | 0.1896 | 1,099.8652 | 0.148829 | -401.965443 | -401.957452 | -401.956507 | -401.998028 | 30.729 | CC1=CC2NC2CC1=O | CC1=CC2NC2CC1=O | true | CC1CC2CC2CC1C | O=C1C=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
129,771 | 3.13763 | 1.51109 | 1.04724 | 3.1121 | 79.2 | -0.1981 | 0.0352 | 0.2332 | 1,125.8549 | 0.151758 | -398.157718 | -398.149853 | -398.148908 | -398.189903 | 30.421 | NC1=C2CCCC2=NN1 | Nc1[nH]nc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCC2 | 123.159 | 35.0251 | 0.4806 | 2 | 2 |
115,943 | 3.39894 | 1.19854 | 0.97519 | 1.3888 | 71.1 | -0.2349 | 0.0662 | 0.3011 | 1,216.9503 | 0.159783 | -460.126143 | -460.117917 | -460.116973 | -460.15908 | 31.687 | OCC1COC2CC2O1 | OCC1COC2CC2O1 | true | CCC1CCC2CC2C1 | C1COC2CC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
93,478 | 2.98444 | 1.39701 | 0.98904 | 1.3602 | 67.08 | -0.2809 | -0.0271 | 0.2538 | 1,130.5137 | 0.124878 | -475.075924 | -475.068003 | -475.067059 | -475.108781 | 29.895 | OC1CCC(=O)OC1=N | N=C1OC(=O)CCC1O | false | CC1CCC(C)C(C)C1 | N=C1CCCC(=O)O1 | 129.115 | 29.0595 | -0.33843 | 4 | 2 |
18,404 | 3.28784 | 2.21061 | 1.49394 | 0.4307 | 67.69 | -0.2352 | 0.0865 | 0.3217 | 861.8279 | 0.156023 | -384.915195 | -384.908453 | -384.907509 | -384.94581 | 27.005 | C1C2COCCOC12 | C1COC2CC2CO1 | false | C1CCC2CC2CC1 | C1COC2CC2CO1 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
103,926 | 3.10944 | 1.1109 | 1.03529 | 1.7375 | 85.74 | -0.2419 | 0.085 | 0.327 | 1,325.0605 | 0.203345 | -388.272395 | -388.262499 | -388.261555 | -388.306474 | 38.056 | CCC1(C)CC2(C)OC12 | CCC1(C)CC2(C)OC12 | true | CCC1(C)CC2(C)CC12 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
105,625 | 1.93992 | 1.33612 | 1.19108 | 4.0687 | 86.29 | -0.2951 | 0.0331 | 0.3282 | 1,252.3236 | 0.193828 | -367.232655 | -367.222811 | -367.221867 | -367.266951 | 36.908 | CCC1(CCC1C)C#N | CCC1(C#N)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
115,557 | 2.82499 | 1.07346 | 1.03831 | 2.9645 | 69.21 | -0.2646 | 0.01 | 0.2746 | 1,225.3456 | 0.135586 | -455.117249 | -455.107928 | -455.106984 | -455.152142 | 33.233 | NC1(COC1CO)C#N | N#CC1(N)COC1CO | false | CCC1CCC1(C)CC | C1COC1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
118,935 | 2.90115 | 1.00068 | 0.95076 | 1.6991 | 76.8 | -0.2385 | -0.0248 | 0.2137 | 1,366.4594 | 0.16851 | -440.266707 | -440.256717 | -440.255773 | -440.302048 | 35.606 | COCC1(C)NCC1=O | COCC1(C)NCC1=O | true | CCCC1(C)CCC1C | O=C1CNC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
49,396 | 4.22638 | 1.19304 | 1.06237 | 2.9725 | 66.64 | -0.2647 | -0.051 | 0.2137 | 1,077.1524 | 0.100303 | -436.640953 | -436.6339 | -436.632956 | -436.673005 | 26.25 | O=CC1C2C3C1C(=O)N23 | O=CC1C2C(=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 123.111 | 27.466 | -0.9757 | 2 | 0 |
42,758 | 2.68854 | 1.55259 | 1.27076 | 2.9079 | 79.46 | -0.2324 | -0.0109 | 0.2215 | 1,037.8391 | 0.136376 | -384.664502 | -384.656786 | -384.655842 | -384.696513 | 30.411 | O=C1C2CC1(CC2)C#C | C#CC12CCC(C1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2CCC1C2 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
123,288 | 9.963 | 0.67613 | 0.63316 | 3.618 | 85.44 | -0.263 | -0.0802 | 0.1828 | 1,595.9549 | 0.065181 | -414.30921 | -414.301902 | -414.300957 | -414.341686 | 26.235 | C#CC#CC1=NON=C1 | C#CC#Cc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
22,671 | 5.2595 | 0.81105 | 0.73287 | 1.8871 | 80.71 | -0.2178 | -0.025 | 0.1928 | 1,503.2097 | 0.147245 | -439.054471 | -439.045461 | -439.044517 | -439.088836 | 33.164 | OCC1CC(C=C1)=NO | OCC1C=CC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1C=CCC1 | 127.143 | 33.5543 | 0.385 | 3 | 2 |
82,839 | 2.71844 | 1.62193 | 1.55668 | 0.9456 | 82.37 | -0.1902 | 0.0764 | 0.2666 | 1,016.7119 | 0.183258 | -383.200186 | -383.192091 | -383.191146 | -383.232166 | 32.338 | CN1C2CN3CC1C23C | CN1C2CN3CC1C23C | true | CC1C2CC3CC1C32C | C1C2NC3CN1C23 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
13,989 | 5.18719 | 1.13648 | 1.05285 | 1.951 | 68.1 | -0.2331 | 0.0773 | 0.3104 | 1,146.035 | 0.153288 | -384.889714 | -384.881641 | -384.880696 | -384.922588 | 29.827 | OCCC12CC1CO2 | OCCC12CC1CO2 | true | CCCC12CCC1C2 | C1OC2CC12 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
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