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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,881 | 2.21649 | 1.76533 | 1.21678 | 4.2057 | 79.92 | -0.2657 | 0.0263 | 0.292 | 1,063.9709 | 0.148384 | -364.782752 | -364.774938 | -364.773993 | -364.815097 | 30.521 | N#CC1C2CC2C11CC1 | N#CC1C2CC2C12CC2 | false | CCC1C2CC2C12CC2 | C1C2CC3(CC3)C12 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
128,907 | 6.80909 | 0.6988 | 0.66353 | 1.2686 | 71.41 | -0.2739 | -0.0263 | 0.2476 | 1,576.0065 | 0.113558 | -416.816654 | -416.808637 | -416.807693 | -416.850799 | 28.088 | N#CCCC1=CON=C1 | N#CCCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 122.127 | 30.437 | 1.13078 | 3 | 0 |
30,654 | 3.94683 | 0.92745 | 0.92224 | 1.4966 | 78.38 | -0.2223 | 0.013 | 0.2353 | 1,377.079 | 0.158999 | -423.057427 | -423.048366 | -423.047422 | -423.091863 | 33.354 | CCC(O)C1=CC=CO1 | CCC(O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.155 | 33.9588 | 1.723 | 2 | 1 |
91,524 | 2.5689 | 1.51255 | 1.19939 | 4.8799 | 72.63 | -0.244 | 0.0033 | 0.2473 | 1,082.7762 | 0.147702 | -439.079269 | -439.070961 | -439.070016 | -439.112149 | 31.465 | C[NH+]1CC2CC12C([O-])=O | C[NH+]1CC2CC21C(=O)[O-] | false | CC(C)C12CC1CC2C | C1[NH2+]C2CC12 | 127.143 | 27.5987 | -2.9767 | 2 | 1 |
13,685 | 5.17215 | 1.02852 | 0.97389 | 4.2645 | 67.32 | -0.2579 | 0.0249 | 0.2827 | 1,227.2244 | 0.140557 | -400.972445 | -400.963738 | -400.962794 | -401.006685 | 30.228 | CC1OC1COC=N | CC1OC1COC=N | true | CCCCC1CC1C | C1CO1 | 115.132 | 29.0707 | 0.39737 | 3 | 1 |
30,518 | 3.10416 | 1.49706 | 1.01627 | 3.0101 | 79.44 | -0.1972 | -0.0324 | 0.1648 | 1,123.4505 | 0.124942 | -434.078105 | -434.069729 | -434.068785 | -434.111952 | 30.812 | CN=C1NC=COC1=N | CN=c1[nH]ccoc1=N | false | CCC1CCCCC1C | N=c1[nH]ccoc1=N | 125.131 | 30.4004 | -0.38233 | 3 | 2 |
98,434 | 2.67487 | 1.20248 | 1.03551 | 3.268 | 71.59 | -0.2502 | -0.03 | 0.2202 | 1,232.1622 | 0.156611 | -460.161057 | -460.151465 | -460.150521 | -460.196355 | 34.547 | CC1(CCO1)C(=O)CO | CC1(C(=O)CO)CCO1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
127,505 | 2.37246 | 1.60564 | 0.97158 | 2.7116 | 76.86 | -0.1983 | 0.0436 | 0.2419 | 1,197.8245 | 0.147758 | -435.293735 | -435.283998 | -435.283054 | -435.328143 | 34.943 | CN1N=C(O)C(C)=C1N | Cc1c(O)nn(C)c1N | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 127.147 | 34.0222 | 0.01632 | 4 | 2 |
94,130 | 1.9241 | 1.58149 | 1.25693 | 2.0112 | 80.81 | -0.2581 | -0.0032 | 0.2549 | 1,117.8882 | 0.132157 | -384.594762 | -384.585314 | -384.584369 | -384.629136 | 34.858 | CC1COC1(C#C)C#C | C#CC1(C#C)OCC1C | false | CCC1(CC)CCC1C | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
81,377 | 2.32644 | 1.66342 | 1.28334 | 0.4327 | 81.37 | -0.2085 | 0.0794 | 0.2878 | 1,111.9516 | 0.195622 | -404.315025 | -404.306623 | -404.305679 | -404.347385 | 33.644 | CC1C2CN1C(C)CO2 | CC1COC2CN1C2C | false | CC1CCC2CC1C2C | C1CN2CC(C2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
103,667 | 3.60395 | 0.87971 | 0.82874 | 4.4867 | 87.22 | -0.2984 | 0.0326 | 0.331 | 1,487.9374 | 0.193454 | -367.232624 | -367.22278 | -367.221836 | -367.267373 | 36.893 | CCC1(C)CC(C1)C#N | CCC1(C)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
5,341 | 6.08871 | 1.5779 | 1.25314 | 1.9572 | 71.83 | -0.2558 | -0.0556 | 0.2002 | 884.5438 | 0.085725 | -340.403477 | -340.397205 | -340.396261 | -340.43388 | 23.381 | C#CC1=CN=CN=C1 | C#Cc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 104.112 | 29.967 | 0.4579 | 2 | 0 |
72,946 | 2.66802 | 1.72992 | 1.44638 | 2.3647 | 73.64 | -0.2434 | 0.0555 | 0.2989 | 977.7277 | 0.159946 | -422.964556 | -422.957032 | -422.956088 | -422.996457 | 30.349 | OC12COC1C1CCC21 | OC12COC1C1CCC12 | false | CC12CCC1C1CCC12 | C1CC2C1C1COC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
114,207 | 2.73759 | 1.1935 | 0.98129 | 0.5111 | 79.19 | -0.2312 | 0.0657 | 0.2969 | 1,306.7829 | 0.180797 | -424.196147 | -424.186613 | -424.185669 | -424.230873 | 35.794 | CCC1OC2(CC2)C1O | CCC1OC2(CC2)C1O | true | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
98,867 | 3.5608 | 1.11496 | 0.92644 | 2.0871 | 70.36 | -0.2406 | 0.0086 | 0.2492 | 1,258.5727 | 0.137369 | -455.191502 | -455.182786 | -455.181842 | -455.226163 | 30.336 | CNC(=O)C1COC=N1 | CNC(=O)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 32.2987 | -0.8405 | 3 | 1 |
17,361 | 3.85703 | 1.7013 | 1.53105 | 1.3027 | 67.76 | -0.2392 | -0.0213 | 0.2179 | 893.1283 | 0.14152 | -363.832658 | -363.824899 | -363.823955 | -363.865336 | 28.424 | CC(=O)C1CC2CN12 | CC(=O)C1CC2CN21 | false | CC(C)C1CC2CC21 | C1CN2CC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
71,657 | 3.08182 | 1.8943 | 1.85946 | 1.399 | 76.25 | -0.2448 | 0.0949 | 0.3397 | 869.344 | 0.161973 | -385.875354 | -385.868995 | -385.868051 | -385.905545 | 27.872 | CC12CC3C4C(C14)C3O2 | CC12CC3C(O1)C1C3C12 | false | CC12CC3C(C1)C1C3C12 | C1C2OC3C1C1C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
73,841 | 2.2521 | 1.72036 | 1.30872 | 0.1957 | 91.13 | -0.2111 | 0.0374 | 0.2485 | 1,124.9112 | 0.207956 | -351.18747 | -351.178929 | -351.177985 | -351.220053 | 34.131 | CC1=C(C)C2CCC1C2 | CC1=C(C)C2CCC1C2 | true | CC1C2CCC(C2)C1C | C1=CC2CCC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
97,502 | 3.86934 | 0.66477 | 0.5914 | 3.0011 | 77.01 | -0.2695 | -0.0675 | 0.202 | 1,829.0069 | 0.132276 | -458.94087 | -458.930411 | -458.929467 | -458.977983 | 35.78 | CC(O)C(=O)C#CCO | CC(O)C(=O)C#CCO | true | CCCCC(C)C(C)C | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
18,756 | 2.85823 | 2.23225 | 1.57087 | 0.6285 | 66.67 | -0.2422 | 0.0586 | 0.3009 | 862.9609 | 0.15374 | -384.901947 | -384.894321 | -384.893377 | -384.933787 | 29.306 | CC1OC2CC(O)C12 | CC1OC2CC(O)C12 | true | CC1CC2CC(C)C12 | C1CC2OCC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
83,639 | 2.17573 | 1.65122 | 1.35661 | 0.4333 | 77.42 | -0.232 | 0.0728 | 0.3049 | 1,081.5359 | 0.181192 | -424.194451 | -424.185337 | -424.184393 | -424.22787 | 35.267 | CC1C2COC2C1(C)O | CC1C2COC2C1(C)O | true | CC1C2CCC2C1(C)C | C1CC2OCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
18,779 | 4.11799 | 2.428 | 2.13229 | 2.5256 | 62.94 | -0.2155 | 0.068 | 0.2835 | 684.6844 | 0.120373 | -362.559969 | -362.554292 | -362.553348 | -362.589296 | 23.769 | OC12C3C1N1C3CC21 | OC12C3C4CC1N4C32 | false | CC12C3CC4C3C1C42 | C1C2C3C4C1N2C34 | 109.128 | 26.2598 | -0.814 | 2 | 1 |
89,051 | 3.94717 | 0.66565 | 0.63125 | 1.6944 | 86.86 | -0.2601 | 0.0904 | 0.3505 | 1,866.4415 | 0.204763 | -388.259318 | -388.249353 | -388.248409 | -388.29537 | 36.476 | CC1CC1CCC1CO1 | CC1CC1CCC1CO1 | true | CC1CC1CCC1CC1 | C1CC1CCC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
4,446 | 3.63596 | 1.88312 | 1.25295 | 4.7883 | 57.18 | -0.1949 | 0.0443 | 0.2392 | 891.6192 | 0.097209 | -431.964054 | -431.956689 | -431.955744 | -431.995313 | 27.581 | NC1=C(N)OC(=O)N1 | Nc1[nH]c(=O)oc1N | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 115.092 | 28.1535 | -0.8677 | 4 | 3 |
105,205 | 2.04253 | 1.59714 | 1.10435 | 3.3907 | 72.68 | -0.2385 | 0.0137 | 0.2522 | 1,158.8961 | 0.158606 | -456.346276 | -456.336691 | -456.335746 | -456.38066 | 35.625 | CN1CC1(CO)C(N)=O | CN1CC1(CO)C(N)=O | true | CCC1(C(C)C)CC1C | C1CN1 | 130.147 | 31.6412 | -1.8518 | 3 | 2 |
128,168 | 2.70658 | 1.31245 | 0.90889 | 4.18 | 73.62 | -0.1897 | 0.0151 | 0.2047 | 1,271.72 | 0.136536 | -451.299978 | -451.290731 | -451.289787 | -451.335388 | 32.056 | CNC1=C(OC)N=NN1 | CNc1[nH]nnc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 128.135 | 32.4814 | -0.145 | 4 | 2 |
53,455 | 4.06783 | 0.55468 | 0.49113 | 3.6163 | 84.14 | -0.2498 | -0.0177 | 0.2321 | 2,158.7026 | 0.121029 | -400.72685 | -400.715773 | -400.714829 | -400.767637 | 35.739 | CC#CCC#CC(N)=O | CC#CCC#CC(N)=O | true | CCCCCCC(C)C | 121.139 | 35.0374 | -0.1115 | 1 | 1 | |
85,133 | 2.11423 | 1.75431 | 1.16989 | 3.9689 | 72.65 | -0.23 | 0.0163 | 0.2463 | 1,098.163 | 0.147234 | -439.089118 | -439.080435 | -439.07949 | -439.122836 | 31.793 | CC1NC(=O)C11CCO1 | CC1NC(=O)C12CCO2 | false | CC1CC(C)C12CCC2 | O=C1NCC12CCO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
105,893 | 2.55158 | 1.62363 | 1.18285 | 1.5896 | 78.98 | -0.2318 | 0.0628 | 0.2946 | 1,102.8642 | 0.170988 | -403.046223 | -403.037874 | -403.03693 | -403.079235 | 32.414 | CC1C2C3CN2C13CO | CC1C2C3CN2C13CO | true | CCC12C(C)C3C1CC32 | C1C2C3CN2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
5,420 | 3.73991 | 2.03045 | 1.31598 | 4.3402 | 58.13 | -0.2242 | -0.0327 | 0.1915 | 834.7848 | 0.085383 | -414.737877 | -414.731312 | -414.730368 | -414.76872 | 23.974 | O=CN1C=CNC1=O | O=Cn1cc[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cc[nH]1 | 112.088 | 27.2012 | -0.7853 | 3 | 1 |
76,949 | 2.36451 | 1.20435 | 0.98442 | 2.8908 | 77.54 | -0.2471 | -0.0259 | 0.2212 | 1,267.7231 | 0.157561 | -422.996923 | -422.987808 | -422.986864 | -423.031268 | 32.857 | CC1C(C=O)C11COC1 | CC1C(C=O)C12COC2 | false | CCC1C(C)C12CCC2 | C1CC12COC2 | 126.155 | 31.97 | 0.4678 | 2 | 0 |
71,819 | 3.41004 | 1.63398 | 1.51601 | 0.9492 | 69.78 | -0.244 | 0.0722 | 0.3162 | 910.9123 | 0.137278 | -421.76564 | -421.75907 | -421.758125 | -421.796139 | 27.898 | OC12CC3C4OC4C1C23 | OC12CC3C4OC4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C3OC3C3C1C23 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
21,282 | 6.93086 | 1.35847 | 1.14584 | 2.5649 | 61.22 | -0.1944 | 0.049 | 0.2434 | 991.4388 | 0.108664 | -412.043696 | -412.036142 | -412.035197 | -412.07553 | 27.346 | COC1=NNC(=N)N1 | COc1n[nH]c(=N)[nH]1 | false | CCC1CCC(C)C1 | N=c1[nH]cn[nH]1 | 114.108 | 25.3451 | -0.77413 | 3 | 3 |
56,602 | 1.98113 | 1.57918 | 1.18202 | 4.1388 | 67.81 | -0.2603 | 0.0138 | 0.2741 | 1,102.172 | 0.135923 | -455.114243 | -455.10526 | -455.104316 | -455.148157 | 32.967 | NC(C(O)C#N)C1CO1 | N#CC(O)C(N)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
104,480 | 2.22403 | 1.70485 | 1.19007 | 2.0441 | 79.25 | -0.2396 | -0.0312 | 0.2084 | 1,110.7804 | 0.170243 | -403.068415 | -403.059734 | -403.05879 | -403.102183 | 32.722 | CCC1(C=O)C2CN1C2 | CCC1(C=O)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
105,011 | 2.00184 | 1.36968 | 1.23783 | 0.6429 | 84.04 | -0.2437 | 0.0482 | 0.2919 | 1,203.6869 | 0.178947 | -387.032112 | -387.02171 | -387.020766 | -387.067354 | 38.453 | COC1(CC1)C(C)C#C | C#CC(C)C1(OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
107,463 | 2.59931 | 1.38781 | 1.19875 | 3.6611 | 74.48 | -0.2334 | 0.0603 | 0.2937 | 1,132.731 | 0.169706 | -440.233789 | -440.224619 | -440.223675 | -440.267096 | 35.515 | CC1(O)CN2CC12CO | CC1(O)CN2CC21CO | false | CCC12CC1CC2(C)C | C1CN2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
34,117 | 3.6875 | 1.48301 | 1.397 | 0.3511 | 71.34 | -0.2432 | 0.0123 | 0.2554 | 941.4222 | 0.112489 | -420.532771 | -420.526157 | -420.525213 | -420.563616 | 27.142 | C#CC12CC3OC1C3O2 | C#CC12CC3OC1C3O2 | true | CCC12CC3CC1C3C2 | C1C2OC3C1OC23 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
52,221 | 3.47314 | 0.73444 | 0.65095 | 2.0321 | 75.16 | -0.2588 | -0.0333 | 0.2255 | 1,664.2937 | 0.145324 | -439.084026 | -439.074514 | -439.07357 | -439.120171 | 32.581 | O=CCCC1CN1C=O | O=CCCC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
24,578 | 3.64465 | 1.60333 | 1.12886 | 4.0289 | 79.01 | -0.2105 | 0.0117 | 0.2222 | 1,035.003 | 0.140359 | -380.924529 | -380.917657 | -380.916712 | -380.956164 | 26.792 | C1C=CCC2=CN=CN12 | C1=CCn2cncc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2cncc2C1 | 120.155 | 35.071 | 0.9954 | 2 | 0 |
93,424 | 3.01898 | 1.26247 | 0.94974 | 5.1167 | 79.07 | -0.2587 | -0.038 | 0.2207 | 1,245.9897 | 0.160248 | -423.07095 | -423.062547 | -423.061602 | -423.104095 | 31.859 | CC1COC(=O)C=CC1 | CC1CC=CC(=O)OC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
57,754 | 2.86345 | 0.71825 | 0.67445 | 0.0634 | 99.3 | -0.2395 | 0.0631 | 0.3026 | 1,901.4354 | 0.225192 | -352.353118 | -352.341084 | -352.34014 | -352.393186 | 43.705 | CC(C)C#CC(C)(C)C | CC(C)C#CC(C)(C)C | true | CC(C)CCC(C)(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
6,363 | 5.69697 | 1.07411 | 0.91695 | 5.9599 | 56.52 | -0.2653 | -0.0172 | 0.2481 | 1,179.607 | 0.1063 | -453.054346 | -453.045792 | -453.044848 | -453.088295 | 29.797 | NC(=O)NC(=O)CO | NC(=O)NC(=O)CO | true | CCC(C)CC(C)C | 118.092 | 24.8119 | -1.8264 | 3 | 3 | |
34,542 | 4.01159 | 1.23724 | 1.03666 | 5.3685 | 77.24 | -0.2335 | -0.0398 | 0.1937 | 1,124.1645 | 0.127203 | -396.938466 | -396.930987 | -396.930043 | -396.970487 | 28.598 | N#CC1=NC2CC2CN1 | N#CC1=NC2CC2CN1 | true | CCC1CCC2CC2C1 | C1=NC2CC2CN1 | 121.143 | 32.9457 | -0.09982 | 3 | 1 |
99,905 | 2.26843 | 1.30738 | 1.04852 | 3.2146 | 82.96 | -0.2435 | 0.0379 | 0.2814 | 1,264.4059 | 0.181476 | -383.258721 | -383.248525 | -383.247581 | -383.294321 | 37.405 | CNC(C)(C#N)C1CC1 | CNC(C)(C#N)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
98,966 | 5.16071 | 0.73504 | 0.64601 | 7.6036 | 62.86 | -0.2566 | -0.0966 | 0.16 | 1,594.6779 | 0.096824 | -510.987937 | -510.978123 | -510.977179 | -511.024627 | 32.076 | OCC(=O)NC(=O)C=O | O=CC(=O)NC(=O)CO | false | CCC(C)CC(C)CC | 131.087 | 26.2995 | -2.1796 | 4 | 2 | |
60,365 | 2.85248 | 0.8277 | 0.67021 | 4.4192 | 76.69 | -0.2773 | 0.0161 | 0.2935 | 1,671.1355 | 0.16772 | -440.29063 | -440.279825 | -440.278881 | -440.327368 | 37.918 | CC(O)COC(C)C#N | CC(O)COC(C)C#N | true | CCC(C)CCC(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
129,146 | 2.29868 | 0.896 | 0.65926 | 4.7562 | 61.87 | -0.3053 | -0.1011 | 0.2041 | 1,515.1478 | 0.047682 | -463.84395 | -463.833025 | -463.832081 | -463.885331 | 31.663 | N=C1N=NOC(=N1)C#N | N#Cc1nc(=N)nno1 | false | CCC1CCCC(C)C1 | N=c1nconn1 | 123.075 | 22.6627 | -1.18425 | 6 | 1 |
16,712 | 2.98924 | 2.31175 | 1.82455 | 4.6195 | 60.45 | -0.2421 | -0.0114 | 0.2307 | 767.167 | 0.120131 | -399.773169 | -399.766526 | -399.765582 | -399.803861 | 25.784 | OC1CC2NC1C2=O | O=C1C2CC(O)C1N2 | false | CC1CC2CC1C2C | O=C1C2CCC1N2 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
117,914 | 1.93738 | 1.3956 | 0.87238 | 2.767 | 67.72 | -0.2778 | -0.0994 | 0.1784 | 1,294.4164 | 0.120908 | -475.019139 | -475.009129 | -475.008184 | -475.055487 | 33.638 | COCC(O)C(=O)C#N | COCC(O)C(=O)C#N | true | CCCC(C)C(C)CC | 129.115 | 28.5028 | -0.91362 | 4 | 1 | |
37,596 | 2.7599 | 2.27169 | 1.96923 | 1.5796 | 79.21 | -0.2254 | 0.0896 | 0.3149 | 834.4095 | 0.17749 | -366.007483 | -366.0019 | -366.000956 | -366.036963 | 25.736 | C1C2CC3C4C2N4CC13 | C1C2CN3C4C1CC2C43 | false | C1C2CC3C4C1CC2C34 | C1C2CN3C4C1CC2C43 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
30,400 | 3.96241 | 1.18183 | 0.92066 | 3.7154 | 79.17 | -0.2414 | -0.0353 | 0.2061 | 1,249.2987 | 0.123897 | -434.100983 | -434.092463 | -434.091519 | -434.134726 | 30.239 | CN=C1N=COC(C)=N1 | CN=c1ncoc(C)n1 | false | CCC1CCCC(C)C1 | N=c1ncocn1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
52,909 | 2.16659 | 1.19887 | 0.87938 | 5.2531 | 82.34 | -0.2482 | 0.0008 | 0.249 | 1,366.6337 | 0.135156 | -380.831063 | -380.821517 | -380.820573 | -380.867432 | 33.141 | CC#CC1(CCN1)C#N | CC#CC1(C#N)CCN1 | false | CCCC1(CC)CCC1 | C1CNC1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
63,425 | 3.72539 | 0.79925 | 0.7834 | 0.7623 | 91.94 | -0.2557 | 0.0562 | 0.3119 | 1,600.7416 | 0.203404 | -351.124838 | -351.114656 | -351.113711 | -351.159903 | 38.973 | CC1(C)CC(CC#C)C1 | C#CCC1CC(C)(C)C1 | false | CCCC1CC(C)(C)C1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
25,950 | 4.65596 | 0.99302 | 0.91957 | 2.463 | 76.4 | -0.2083 | 0.0221 | 0.2304 | 1,300.4579 | 0.136431 | -418.048972 | -418.040456 | -418.039512 | -418.083069 | 31.387 | CC(=N)OC1=CC=CN1 | CC(=N)Oc1ccc[nH]1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 34.8214 | 1.39067 | 2 | 2 |
27,271 | 3.27036 | 1.51537 | 1.0527 | 2.1273 | 71.44 | -0.1736 | 0.0605 | 0.2341 | 1,076.4368 | 0.126238 | -437.905934 | -437.898094 | -437.89715 | -437.938134 | 29.692 | OC1=C2CCOC2=CN1 | Oc1[nH]cc2c1CCO2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCO2 | 125.127 | 31.6565 | 0.6552 | 2 | 2 |
60,181 | 3.0268 | 0.8602 | 0.73231 | 4.7051 | 84.24 | -0.2743 | 0.0165 | 0.2908 | 1,597.7777 | 0.181739 | -383.26692 | -383.256886 | -383.255942 | -383.302801 | 36.418 | CC(C)CC1NC1C#N | CC(C)CC1NC1C#N | true | CCC1CC1CC(C)C | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
61,267 | 3.76592 | 0.87795 | 0.76968 | 1.6685 | 77.68 | -0.2451 | 0.0482 | 0.2933 | 1,487.3548 | 0.156741 | -422.96676 | -422.956937 | -422.955993 | -423.002394 | 35.122 | OC(CC#C)C1CCO1 | C#CCC(O)C1CCO1 | false | CCCC(C)C1CCC1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
36,665 | 3.22898 | 0.82613 | 0.69474 | 3.9317 | 80.16 | -0.2479 | 0.0187 | 0.2666 | 1,559.2741 | 0.134388 | -380.817867 | -380.808625 | -380.807681 | -380.852843 | 33.134 | C#CC1CN1CCC#N | C#CC1CN1CCC#N | true | CCCCC1CC1CC | C1CN1 | 120.155 | 34.424 | 0.21748 | 2 | 0 |
79,625 | 2.56016 | 1.59213 | 1.22874 | 1.1354 | 77.82 | -0.2235 | 0.0589 | 0.2824 | 1,092.8059 | 0.171786 | -403.102297 | -403.094131 | -403.093187 | -403.134567 | 32.475 | CC1C2C1N1CC1C2O | CC1C2C(O)C3CN3C12 | false | CC1C2CC2C2C(C)C12 | C1C2CC2N2CC12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
1,563 | 5.38805 | 1.45248 | 1.21944 | 2.5129 | 54.72 | -0.2645 | -0.037 | 0.2275 | 956.5572 | 0.122452 | -382.782183 | -382.774032 | -382.773087 | -382.815136 | 27.505 | COCC(O)C=O | COCC(O)C=O | true | CCCC(C)CC | 104.105 | 23.9468 | -0.8074 | 3 | 1 | |
92,418 | 2.32964 | 1.50438 | 1.23209 | 1.3623 | 76.24 | -0.2522 | -0.0345 | 0.2177 | 1,104.1359 | 0.158122 | -423.008129 | -422.999585 | -422.998641 | -423.041526 | 32.017 | CC1OC2CCC12C=O | CC1OC2CCC12C=O | true | CCC12CCC1CC2C | C1CC2OCC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
109,401 | 3.32276 | 1.17921 | 0.91074 | 3.0542 | 70.57 | -0.2569 | 0.0055 | 0.2624 | 1,254.3858 | 0.148576 | -476.222176 | -476.213792 | -476.212848 | -476.255567 | 31.003 | OCC1=NCCOCO1 | OCC1=NCCOCO1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 131.131 | 31.2918 | -0.6185 | 4 | 1 |
56,600 | 3.79602 | 0.97192 | 0.9018 | 3.9455 | 68.91 | -0.2697 | 0.0274 | 0.2971 | 1,296.4012 | 0.13558 | -455.11695 | -455.107758 | -455.106814 | -455.151388 | 33.131 | NC(C#N)C(O)C1CO1 | N#CC(N)C(O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
89,014 | 3.85481 | 0.67342 | 0.6087 | 2.504 | 87.14 | -0.2398 | -0.0067 | 0.2331 | 1,906.7252 | 0.202894 | -388.308681 | -388.297788 | -388.296844 | -388.346372 | 38.605 | CC1CC1CCC(C)=O | CC(=O)CCC1CC1C | false | CC(C)CCC1CC1C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
104,371 | 2.54437 | 1.42747 | 1.14951 | 0.8915 | 74.22 | -0.2187 | -0.0279 | 0.1908 | 1,153.1373 | 0.170762 | -440.302753 | -440.293442 | -440.292497 | -440.33682 | 34.992 | CCC1(O)CNCC1=O | CCC1(O)CNCC1=O | true | CCC1(C)CCCC1C | O=C1CCNC1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
52,204 | 3.46454 | 0.78671 | 0.70326 | 3.7445 | 81.12 | -0.2455 | 0.0294 | 0.275 | 1,590.6162 | 0.146416 | -401.926971 | -401.917463 | -401.916519 | -401.962867 | 34.125 | O=CNCC1CC1C#C | C#CC1CC1CNC=O | false | CCCCC1CC1CC | C1CC1 | 123.155 | 34.4967 | 0.0017 | 1 | 1 |
129,672 | 3.14874 | 1.38514 | 1.04022 | 3.9295 | 70.73 | -0.2162 | -0.0177 | 0.1985 | 1,110.8077 | 0.112511 | -450.070869 | -450.06291 | -450.061966 | -450.103816 | 29.584 | NC1=C(N=NO1)N1CC1 | Nc1onnc1N1CC1 | false | CC1CCCC1C1CC1 | c1onnc1N1CC1 | 126.119 | 30.9234 | -0.5282 | 5 | 1 |
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 |
45,463 | 2.8449 | 1.71808 | 1.23487 | 6.0968 | 62.24 | -0.2427 | -0.0822 | 0.1605 | 965.4384 | 0.102122 | -473.835246 | -473.828223 | -473.827278 | -473.867074 | 26.281 | O=C1OC2CNC2C1=O | O=C1OC2CNC2C1=O | true | CC1CC2CCC2C1C | O=C1OC2CNC2C1=O | 127.099 | 26.6777 | -1.5473 | 4 | 1 |
58,638 | 2.54623 | 1.3297 | 1.04157 | 2.548 | 81.53 | -0.2339 | 0.068 | 0.3019 | 1,242.6249 | 0.193278 | -404.300235 | -404.29051 | -404.289565 | -404.334974 | 37.064 | CC(O)C1(CC1)C1CN1 | CC(O)C1(C2CN2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
23,023 | 3.59083 | 0.82892 | 0.77909 | 1.4273 | 73.02 | -0.2471 | -0.0081 | 0.239 | 1,485.3246 | 0.144845 | -476.151442 | -476.141628 | -476.140684 | -476.186901 | 35.232 | CC(=NO)C1OC1CO | CC(=NO)C1OC1CO | true | CCC(C)C1CC1CC | C1CO1 | 131.131 | 30.6423 | -0.4038 | 4 | 2 |
758 | 9.71187 | 3.64488 | 2.66238 | 5.383 | 44.26 | -0.2234 | 0.0126 | 0.236 | 454.6522 | 0.075741 | -297.520999 | -297.515908 | -297.514964 | -297.549226 | 18.253 | NC1=CN=NN1 | Nc1cnn[nH]1 | false | CC1CCCC1 | c1c[nH]nn1 | 84.082 | 20.7951 | -0.6131 | 3 | 2 |
79,985 | 2.13574 | 1.70187 | 1.55272 | 2.5048 | 75.78 | -0.2353 | 0.0044 | 0.2397 | 1,003.8787 | 0.158729 | -422.994878 | -422.986494 | -422.98555 | -423.027039 | 33.612 | CC12C=CC(C1O)C2O | CC12C=CC(C1O)C2O | true | CC1C2CCC1(C)C2C | C1=CC2CC1C2 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
94,234 | 2.93014 | 0.9794 | 0.8946 | 2.8587 | 86.16 | -0.2433 | -0.0192 | 0.2241 | 1,425.4838 | 0.203515 | -388.299412 | -388.289246 | -388.288302 | -388.334718 | 37.805 | CC1CCC1(C)CC=O | CC1CCC1(C)CC=O | true | CCCC1(C)CCC1C | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
116,410 | 2.846 | 1.31058 | 0.96574 | 2.8374 | 72.44 | -0.2292 | -0.0268 | 0.2024 | 1,229.0673 | 0.158819 | -460.167021 | -460.158192 | -460.157248 | -460.200795 | 32.348 | COC1CCOCC1=O | COC1CCOCC1=O | true | CCC1CCCCC1C | O=C1CCCOC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
49,741 | 3.73068 | 1.41659 | 1.30151 | 2.1342 | 75.37 | -0.2221 | -0.0566 | 0.1655 | 986.5365 | 0.123466 | -400.621913 | -400.614874 | -400.61393 | -400.65363 | 27.495 | O=CC1C=C2CC3C2N13 | O=CC1C=C2CC3C2N13 | true | CCC1CC2CC3C1C23 | C1=C2CC3C2N3C1 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
50,293 | 3.36413 | 1.2467 | 1.1652 | 3.7088 | 71.51 | -0.2334 | -0.0294 | 0.204 | 1,080.0323 | 0.125384 | -437.898154 | -437.890724 | -437.88978 | -437.931234 | 27.805 | O=CN1CC2CC1C2=O | O=CN1CC2CC1C2=O | true | CCC1CC2CC1C2C | O=C1C2CNC1C2 | 125.127 | 29.672 | -0.584 | 2 | 0 |
84,237 | 2.46102 | 1.94357 | 1.3667 | 1.8721 | 82.09 | -0.214 | -0.036 | 0.178 | 991.0593 | 0.15884 | -385.788095 | -385.780256 | -385.779312 | -385.819856 | 31.828 | CC12C3CC(=CC1O)C23 | CC12C(O)C=C3CC1C32 | false | CC1CC2CC3C2C13C | C1=C2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
89,667 | 2.90873 | 1.28753 | 1.07442 | 1.3102 | 81.71 | -0.2067 | 0.03 | 0.2368 | 1,176.1316 | 0.145075 | -401.866716 | -401.857396 | -401.856452 | -401.900411 | 35.29 | CC1NC2(CC12O)C#C | C#CC12CC1(O)C(C)N2 | false | CCC12CC(C)C1(C)C2 | C1NC2CC12 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
122,526 | 2.82949 | 0.80332 | 0.67776 | 1.293 | 84.31 | -0.2332 | 0.0846 | 0.3178 | 1,779.1879 | 0.202963 | -425.389242 | -425.378432 | -425.377488 | -425.426218 | 38.208 | CCCOC1CC1OC | CCCOC1CC1OC | true | CCCCC1CC1CC | C1CC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
8,759 | 4.78713 | 1.28631 | 1.02427 | 1.5777 | 68.27 | -0.2419 | -0.0875 | 0.1545 | 1,080.3557 | 0.118407 | -395.98622 | -395.977746 | -395.976802 | -396.020104 | 29.124 | CN(C=N)C(=N)C=O | CN(C=N)C(=N)C=O | true | CCC(C)C(C)CC | 113.12 | 30.3374 | -0.29856 | 3 | 2 | |
120,300 | 3.14221 | 0.89354 | 0.80897 | 1.2227 | 86.06 | -0.2414 | 0.0818 | 0.3232 | 1,552.5151 | 0.204935 | -388.264285 | -388.25447 | -388.253526 | -388.299272 | 37.125 | CCCC1C2CCC12O | CCCC1C2CCC12O | true | CCCC1C2CCC12C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
30,471 | 6.51901 | 0.92324 | 0.81277 | 2.9824 | 78.19 | -0.217 | -0.0329 | 0.1841 | 1,347.9312 | 0.098922 | -436.661626 | -436.653137 | -436.652193 | -436.695454 | 30.088 | CN=C1OC=C(O1)C#C | C#Cc1coc(=NC)o1 | false | CCC1CCC(CC)C1 | N=c1occo1 | 123.111 | 30.396 | 0.3844 | 3 | 0 |
118,318 | 2.0619 | 1.38244 | 0.93577 | 3.9783 | 75.39 | -0.2386 | -0.0137 | 0.2249 | 1,281.0562 | 0.157594 | -456.357167 | -456.347014 | -456.346069 | -456.393071 | 35.806 | CC(=O)N(CCO)C=N | CC(=O)N(C=N)CCO | false | CCCC(CC)C(C)C | 130.147 | 33.2565 | -0.56573 | 3 | 2 | |
34,086 | 3.68568 | 1.60331 | 1.38 | 4.5814 | 70.12 | -0.2544 | -0.0354 | 0.219 | 910.2509 | 0.101661 | -399.507029 | -399.500585 | -399.49964 | -399.537698 | 26.045 | N#CC12OC3C(C=C1)C23 | N#CC12C=CC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3OC1C23 | 119.123 | 29.337 | 0.46338 | 2 | 0 |
73,757 | 2.51147 | 1.55319 | 1.03798 | 4.9718 | 81.71 | -0.2469 | -0.0393 | 0.2077 | 1,138.5314 | 0.137182 | -380.882304 | -380.874288 | -380.873344 | -380.914859 | 30.34 | CC1=C(C#N)C2NC2C1 | CC1=C(C#N)C2NC2C1 | true | CCC1C(C)CC2CC21 | C1=CC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
108,507 | 2.61877 | 1.38954 | 1.1576 | 1.7938 | 84.2 | -0.2412 | 0.076 | 0.3171 | 1,199.3072 | 0.207505 | -388.299487 | -388.29086 | -388.289916 | -388.332503 | 33.973 | CCC12COC1CCC2 | CCC12CCCC1OC2 | false | CCC12CCCC1CC2 | C1CC2COC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
107,165 | 4.21138 | 1.02547 | 0.9618 | 1.6013 | 79.86 | -0.2347 | 0.0632 | 0.2979 | 1,291.5689 | 0.170565 | -403.081459 | -403.072828 | -403.071884 | -403.114798 | 33.456 | OCC12CN1C1(CC1)C2 | OCC12CN1C1(CC1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CC3)N12 | 125.171 | 33.1048 | -0.0306 | 2 | 1 |
8,518 | 4.3701 | 1.84708 | 1.61983 | 2.0764 | 67.91 | -0.225 | 0.0683 | 0.2933 | 842.1404 | 0.14149 | -363.798328 | -363.79095 | -363.790006 | -363.829475 | 28.721 | CC12CC3(O)CN1C23 | CC12CC3(O)CN1C32 | false | CC12CC3C1C3(C)C2 | C1C2CN3C1C23 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
77,221 | 3.33379 | 1.09679 | 0.90128 | 3.7552 | 75.97 | -0.2501 | -0.032 | 0.218 | 1,276.037 | 0.132512 | -421.775911 | -421.766599 | -421.765654 | -421.811034 | 33.029 | CC1C(OC1C#C)C=O | C#CC1OC(C=O)C1C | false | CCC1CC(CC)C1C | C1COC1 | 124.139 | 32.722 | 0.222 | 2 | 0 |
9,048 | 5.18382 | 1.0632 | 0.92006 | 4.2585 | 70.98 | -0.2515 | 0.0137 | 0.2652 | 1,203.3896 | 0.128732 | -342.747807 | -342.738739 | -342.737795 | -342.782604 | 31.99 | CC(NCC#C)C#N | C#CCNC(C)C#N | false | CCCCC(C)CC | 108.144 | 31.9107 | 0.12128 | 2 | 1 | |
10,755 | 3.0078 | 1.70715 | 1.45827 | 3.8882 | 60.83 | -0.2522 | -0.0299 | 0.2223 | 917.6512 | 0.126521 | -420.853956 | -420.84509 | -420.844146 | -420.887693 | 31.218 | CC(O)(C=O)C1CO1 | CC(O)(C=O)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
125,024 | 3.22802 | 1.34626 | 0.95691 | 3.1762 | 72.54 | -0.219 | -0.0677 | 0.1513 | 1,160.6767 | 0.112129 | -453.955363 | -453.946841 | -453.945897 | -453.988694 | 30.6 | CC1=C(N)C(C=O)=NO1 | Cc1onc(C=O)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 126.115 | 31.0399 | 0.37772 | 4 | 1 |
9,728 | 3.44947 | 1.72697 | 1.58211 | 2.9818 | 60.99 | -0.2866 | 0.0112 | 0.2978 | 859.6673 | 0.118828 | -399.809046 | -399.80147 | -399.800526 | -399.84131 | 27.206 | CC1(COCO1)C#N | CC1(C#N)COCO1 | false | CCC1(C)CCCC1 | C1COCO1 | 113.116 | 25.922 | 0.27298 | 3 | 0 |
65,590 | 3.52917 | 1.22721 | 1.20441 | 3.4658 | 75.31 | -0.2838 | 0.0203 | 0.3041 | 1,094.3456 | 0.148795 | -401.960977 | -401.953027 | -401.952083 | -401.993079 | 31.452 | OC1(CC2CC2C1)C#N | N#CC1(O)CC2CC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
5,647 | 5.49493 | 2.24436 | 1.5935 | 2.8579 | 61.47 | -0.2041 | -0.002 | 0.2022 | 718.6025 | 0.087943 | -377.553237 | -377.547906 | -377.546962 | -377.58242 | 21.312 | N1C=C2OC=NC2=C1 | c1nc2c[nH]cc2o1 | false | C1CC2CCCC2C1 | c1nc2c[nH]cc2o1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
71,898 | 2.32216 | 1.79945 | 1.59196 | 1.4856 | 85.21 | -0.2005 | 0.0809 | 0.2814 | 1,021.0878 | 0.194691 | -367.167997 | -367.159671 | -367.158727 | -367.200067 | 33.666 | CC12CC3CN(C1)C23C | CC12CC3CN(C1)C32C | false | CC12CC3CC(C1)C32C | C1C2CN3CC1C23 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
118,027 | 3.38815 | 0.82899 | 0.78896 | 6.0637 | 72.46 | -0.2594 | 0.0293 | 0.2887 | 1,489.2721 | 0.158921 | -456.342604 | -456.332578 | -456.331634 | -456.377979 | 36.314 | NC(CCO)C(O)C#N | N#CC(O)C(N)CCO | false | CCCC(C)C(C)CC | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
123,229 | 6.17491 | 0.44166 | 0.43568 | 3.4435 | 82.47 | -0.2511 | 0.0328 | 0.2838 | 2,529.0574 | 0.192348 | -441.507504 | -441.496315 | -441.495371 | -441.54638 | 37.685 | CCOCCCNC=O | CCOCCCNC=O | true | CCCCCCCCC | 131.175 | 35.1767 | 0.159 | 2 | 1 |
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