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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,560 | 6.1447 | 1.30461 | 1.13324 | 2.8558 | 61.87 | -0.2532 | -0.0264 | 0.2268 | 1,048.3564 | 0.144791 | -346.860539 | -346.851712 | -346.850768 | -346.894502 | 29.742 | CCOC(C)C=O | CCOC(C)C=O | true | CCCC(C)CC | 102.133 | 27.152 | 0.6103 | 2 | 0 | |
129,892 | 5.44417 | 1.34202 | 1.07803 | 2.4083 | 71.29 | -0.1803 | 0.0127 | 0.1931 | 1,032.8177 | 0.105001 | -429.070998 | -429.064085 | -429.063141 | -429.101982 | 27.081 | NC1=CN2N=CNC2=N1 | Nc1cn2nc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2nc[nH]c2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
101,442 | 2.64981 | 1.08807 | 0.86145 | 2.9484 | 81.66 | -0.2415 | 0.0596 | 0.3011 | 1,433.7047 | 0.204904 | -425.418815 | -425.408694 | -425.40775 | -425.454678 | 37.999 | CCC(O)C1CCC1O | CCC(O)C1CCC1O | true | CCC(C)C1CCC1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
39,915 | 4.20919 | 1.49532 | 1.36472 | 1.6196 | 77.1 | -0.2229 | -0.0537 | 0.1692 | 945.9371 | 0.124551 | -400.595243 | -400.588705 | -400.587761 | -400.625936 | 26.85 | C1OC11C=C2CN3C2C13 | C1=C2CN3C2C3C12CO2 | false | C1C2CC3(CC3)C3C1C23 | C1=C2CN3C2C3C12CO2 | 121.139 | 31.048 | -0.2382 | 2 | 0 |
104,578 | 2.28323 | 1.20809 | 1.00819 | 2.3358 | 76 | -0.236 | 0.033 | 0.269 | 1,298.0355 | 0.168711 | -440.301157 | -440.290725 | -440.289781 | -440.337837 | 36.972 | CC(=O)NC1(CO)CC1 | CC(=O)NC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
107,335 | 2.70993 | 1.57362 | 1.21252 | 2.6156 | 71.75 | -0.2449 | -0.0081 | 0.2368 | 1,047.3342 | 0.148837 | -439.054333 | -439.046235 | -439.045291 | -439.086913 | 31.577 | OCC12NC1C=CC2O | OCC12NC1C=CC2O | true | CCC12CC1CCC2C | C1=CC2NC2C1 | 127.143 | 31.8873 | -1.38 | 3 | 3 |
87,529 | 3.3625 | 1.34134 | 1.24481 | 1.2333 | 75.23 | -0.2316 | 0.0656 | 0.2972 | 1,068.6287 | 0.159665 | -422.970931 | -422.963023 | -422.962079 | -423.003327 | 31.007 | OC1CC11C2CC1OC2 | OC1CC12C1COC2C1 | false | CC1CC12C1CCC2C1 | C1OC2CC1C21CC1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
81,348 | 2.347 | 1.42155 | 1.29141 | 1.5644 | 84.17 | -0.2418 | 0.0725 | 0.3143 | 1,158.9756 | 0.206756 | -388.279269 | -388.270361 | -388.269416 | -388.312008 | 35.841 | CC1C2CC(C2O)C1C | CC1C(C)C2CC1C2O | false | CC1C(C)C2CC1C2C | C1CC2CC1C2 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
58,153 | 3.44286 | 0.7378 | 0.62876 | 4.3652 | 87 | -0.2865 | -0.0502 | 0.2364 | 1,729.3918 | 0.145168 | -401.939284 | -401.928974 | -401.92803 | -401.975066 | 36.511 | CC(C)C(O)C#CC#N | CC(C)C(O)C#CC#N | true | CCCCC(C)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
9,777 | 3.75443 | 1.45871 | 1.3818 | 2.1435 | 70.35 | -0.2526 | 0.0646 | 0.3172 | 1,002.2004 | 0.177772 | -386.154689 | -386.146264 | -386.14532 | -386.18756 | 32.226 | OCC1(O)CCCC1 | OCC1(O)CCCC1 | true | CCC1(C)CCCC1 | C1CCCC1 | 116.16 | 30.5036 | 0.2838 | 2 | 2 |
131,144 | 3.76176 | 1.26119 | 1.02713 | 3.1036 | 67.46 | -0.2536 | -0.0399 | 0.2137 | 1,113.194 | 0.111841 | -453.902116 | -453.894476 | -453.893531 | -453.934638 | 28.885 | OC1(CC1)C1=CON=N1 | OC1(c2conn2)CC1 | false | CC1(C2CCCC2)CC1 | c1onnc1C1CC1 | 126.115 | 27.4288 | 0.051 | 4 | 1 |
120,141 | 2.78225 | 0.97736 | 0.87544 | 1.4486 | 85.94 | -0.2482 | 0.0729 | 0.3211 | 1,477.9767 | 0.205493 | -388.262783 | -388.253128 | -388.252184 | -388.29775 | 36.541 | CCCC1C2CC(O)C12 | CCCC1C2CC(O)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
10,994 | 2.95756 | 2.41814 | 1.76597 | 2.2274 | 59.55 | -0.2347 | 0.0531 | 0.2878 | 774.978 | 0.130962 | -420.841165 | -420.834225 | -420.833281 | -420.87174 | 27.744 | OC1C2CC1(O)CO2 | OC1C2CC1(O)CO2 | true | CC1C2CCC1(C)C2 | C1OC2CC1C2 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
66,915 | 2.66593 | 1.75678 | 1.28818 | 2.1501 | 76.19 | -0.2287 | -0.0024 | 0.2263 | 1,029.6487 | 0.146325 | -401.913113 | -401.904678 | -401.903734 | -401.94577 | 31.891 | CC12C3N1CC3(C)C2=O | CC12CN3C1C3(C)C2=O | false | CC1C2(C)CC3C2C31C | O=C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
133,423 | 5.55561 | 1.04957 | 0.88279 | 3.7371 | 61.74 | -0.2697 | -0.112 | 0.1577 | 1,149.0282 | 0.065181 | -492.838426 | -492.831569 | -492.830625 | -492.87044 | 24.152 | FC1=NC=C(C=O)N=N1 | O=Cc1cnc(F)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 127.078 | 25.1725 | -0.1768 | 4 | 0 |
106,007 | 3.30787 | 1.64171 | 1.41196 | 0.5484 | 72.95 | -0.2434 | 0.062 | 0.3053 | 972.9996 | 0.148205 | -401.857452 | -401.85023 | -401.849286 | -401.889384 | 28.474 | CCC12C3OC1C1C3N21 | CCC12C3OC1C1C3N12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2N31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
7,133 | 7.52163 | 0.83309 | 0.75701 | 2.0716 | 61.13 | -0.2769 | -0.0243 | 0.2525 | 1,415.086 | 0.116683 | -436.961849 | -436.952873 | -436.951928 | -436.996664 | 29.8 | OCCC(=O)OC=N | N=COC(=O)CCO | false | CCCC(C)CCC | 117.104 | 26.5785 | -0.48093 | 4 | 2 | |
8,847 | 4.71088 | 1.27178 | 1.01433 | 3.0835 | 70.13 | -0.2393 | 0.0134 | 0.2527 | 1,140.3573 | 0.142081 | -397.222835 | -397.213449 | -397.212504 | -397.257934 | 31.867 | CNC(=O)N(C)C=N | CNC(=O)N(C)C=N | true | CCC(C)C(C)CC | 115.136 | 31.0024 | -0.13533 | 2 | 2 | |
120,444 | 3.68508 | 0.76057 | 0.74279 | 1.4151 | 90 | -0.2381 | 0.0837 | 0.3218 | 1,741.0482 | 0.226649 | -389.500893 | -389.490102 | -389.489157 | -389.537122 | 40.086 | CCCC1CC(C)(C)O1 | CCCC1CC(C)(C)O1 | true | CCCC1CC(C)(C)C1 | C1COC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
15,687 | 3.11073 | 1.76901 | 1.25273 | 3.6086 | 72.46 | -0.2316 | 0.0384 | 0.27 | 1,018.2863 | 0.167113 | -365.120865 | -365.11265 | -365.111706 | -365.154027 | 29.829 | CCN1CCCC1=O | CCN1CCCC1=O | true | CCC1CCCC1C | O=C1CCCN1 | 113.16 | 31.488 | 0.6287 | 1 | 0 |
9,708 | 3.50519 | 1.74881 | 1.60955 | 1.5126 | 66.92 | -0.2577 | 0.0118 | 0.2695 | 858.1067 | 0.11815 | -362.640351 | -362.632696 | -362.631752 | -362.672527 | 28.223 | CC1(COC=N1)C#C | C#CC1(C)COC=N1 | false | CCC1(C)CCCC1 | C1=NCCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
24,758 | 3.66934 | 1.31089 | 0.96584 | 3.4967 | 73.36 | -0.2481 | -0.0907 | 0.1573 | 1,111.5955 | 0.090605 | -415.666421 | -415.659118 | -415.658174 | -415.698692 | 26.64 | O=C(C#N)N1C=CC=C1 | N#CC(=O)n1cccc1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 120.111 | 30.6715 | 0.65188 | 3 | 0 |
33,982 | 2.44869 | 1.69924 | 1.21045 | 2.8848 | 74.51 | -0.2545 | 0.0077 | 0.2622 | 1,032.0585 | 0.123725 | -400.701009 | -400.693363 | -400.692419 | -400.733121 | 29.565 | N#CC12CC1OC21CC1 | N#CC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 121.139 | 29.501 | 0.83148 | 2 | 0 |
33,552 | 2.17242 | 1.57207 | 1.18559 | 0.9757 | 85.61 | -0.2496 | 0.008 | 0.2576 | 1,112.62 | 0.134169 | -347.490137 | -347.481413 | -347.480469 | -347.523354 | 33.48 | C#CC1(CCC=C1)C#C | C#CC1(C#C)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 116.163 | 38.473 | 1.5892 | 0 | 0 |
39,215 | 2.55739 | 1.91052 | 1.40835 | 1.5517 | 80.62 | -0.2437 | 0.0782 | 0.3219 | 999.6457 | 0.186386 | -387.073379 | -387.066281 | -387.065337 | -387.104478 | 29.919 | C1C2CCC3CC(O3)C12 | C1CC2CC2C2CC1O2 | false | C1CC2CC2C2CC1C2 | C1CC2CC2C2CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
74,307 | 2.36883 | 1.42778 | 0.95969 | 3.8734 | 72.51 | -0.2233 | -0.028 | 0.1953 | 1,200.5332 | 0.122902 | -437.946694 | -437.938002 | -437.937058 | -437.980549 | 31.258 | CC1=CC(C=O)C(=O)N1 | CC1=CC(C=O)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CC=CN1 | 125.127 | 31.4537 | -0.1649 | 2 | 1 |
114,321 | 2.33391 | 1.33672 | 1.14431 | 1.1103 | 71.06 | -0.23 | 0.061 | 0.291 | 1,181.4598 | 0.157235 | -460.108957 | -460.099752 | -460.098808 | -460.142641 | 34.788 | CCC1OC2C(O)C12O | CCC1OC2C(O)C12O | true | CCC1CC2C(C)C12C | C1OC2CC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
105,377 | 2.63959 | 1.20895 | 0.96074 | 3.0508 | 78.83 | -0.2493 | 0.083 | 0.3324 | 1,292.5895 | 0.182197 | -424.186361 | -424.17725 | -424.176306 | -424.220229 | 34.783 | OCC1(CC1)CC1OC1 | OCC1(CC2CO2)CC1 | false | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
40,258 | 2.8589 | 1.65134 | 1.25312 | 0.9629 | 67.83 | -0.2559 | 0.0649 | 0.3209 | 1,005.1179 | 0.136623 | -458.916547 | -458.909287 | -458.908343 | -458.948272 | 28.344 | C1OC11COCC2OC12 | C1OCC2(CO2)C2OC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CO2)C2OC12 | 128.127 | 28.163 | -0.447 | 3 | 0 |
3,939 | 6.45743 | 2.98794 | 2.04274 | 3.9988 | 46.16 | -0.2619 | -0.0944 | 0.1675 | 552.7752 | 0.056727 | -371.537915 | -371.532929 | -371.531984 | -371.566733 | 17.786 | OC1=NC=NN=N1 | Oc1ncnnn1 | false | CC1CCCCC1 | c1ncnnn1 | 98.065 | 19.2868 | -1.0278 | 5 | 1 |
81,833 | 2.2135 | 1.65972 | 1.17063 | 4.0055 | 72.48 | -0.2432 | 0.0236 | 0.2668 | 1,074.3683 | 0.135847 | -417.98025 | -417.971427 | -417.970483 | -418.013736 | 32.806 | NC12CC1C(O)C2C#N | N#CC1C(O)C2CC12N | false | CCC1C(C)C2CC12C | C1CC2CC12 | 124.143 | 30.1352 | -0.78192 | 3 | 2 |
9,410 | 3.21035 | 1.18308 | 1.01421 | 4.5709 | 70.25 | -0.2367 | 0.0363 | 0.2731 | 1,230.036 | 0.16373 | -402.209971 | -402.200249 | -402.199305 | -402.245678 | 32.736 | COCCN(C)C=O | COCCN(C)C=O | true | CCCCC(C)CC | 117.148 | 30.57 | -0.279 | 2 | 0 | |
106,403 | 2.67512 | 1.30973 | 1.25226 | 1.5871 | 71.33 | -0.2521 | 0.063 | 0.3151 | 1,116.2035 | 0.157426 | -460.093898 | -460.085041 | -460.084097 | -460.127171 | 34.278 | CC1(O)C2CC1(CO)O2 | CC1(O)C2CC1(CO)O2 | true | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
89,865 | 3.71889 | 0.9974 | 0.87864 | 1.5881 | 84.59 | -0.2174 | 0.0329 | 0.2503 | 1,366.5166 | 0.15782 | -381.976401 | -381.967417 | -381.966473 | -382.010111 | 33.968 | CN1CC2(C1)NC2C#C | C#CC1NC12CN(C)C2 | false | CCC1CC12CC(C)C2 | C1NCC12CN2 | 122.171 | 35.9847 | -0.7244 | 2 | 1 |
123,110 | 2.27453 | 1.15743 | 0.84537 | 6.1521 | 72.92 | -0.2403 | 0.0322 | 0.2725 | 1,393.7144 | 0.169998 | -477.438233 | -477.428403 | -477.427459 | -477.473885 | 34.922 | C[NH2+]CCOCC([O-])=O | C[NH2+]CCOCC(=O)[O-] | false | CCCCCCC(C)C | 133.147 | 28.5424 | -3.0539 | 3 | 1 | |
36,687 | 5.12405 | 0.75824 | 0.73243 | 1.9952 | 81.39 | -0.2389 | 0.0576 | 0.2965 | 1,570.3033 | 0.157805 | -385.811527 | -385.802756 | -385.801812 | -385.845639 | 33.093 | C#CCCC1OC2CC12 | C#CCCC1OC2CC12 | true | CCCCC1CC2CC12 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
93,652 | 2.45261 | 1.4531 | 1.17543 | 2.2176 | 74.5 | -0.2294 | -0.0308 | 0.1986 | 1,139.2759 | 0.169957 | -440.30713 | -440.29773 | -440.296786 | -440.340925 | 35.698 | CC1(C)NCC(O)C1=O | CC1(C)NCC(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
18,761 | 3.80732 | 2.23181 | 1.70398 | 1.6751 | 70.97 | -0.2314 | 0.0661 | 0.2975 | 811.1831 | 0.155402 | -347.754522 | -347.748029 | -347.747085 | -347.78493 | 26.269 | C1CC23CCC2OC13 | C1CC23CCC2OC13 | true | C1CC23CCC2CC13 | C1CC23CCC2OC13 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
70,505 | 2.65634 | 1.57034 | 1.12817 | 3.4203 | 80.11 | -0.2369 | -0.0562 | 0.1806 | 1,097.0169 | 0.14775 | -401.952376 | -401.944235 | -401.943291 | -401.984903 | 31.191 | CC12NC1CC=C2C=O | CC12NC1CC=C2C=O | true | CCC1CCC2CC12C | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
58,600 | 2.14116 | 1.26366 | 1.05991 | 2.1534 | 80.16 | -0.2447 | 0.0537 | 0.2984 | 1,259.208 | 0.168406 | -403.084326 | -403.074291 | -403.073347 | -403.119213 | 37.673 | CC(O)C1(CC#C)CN1 | C#CCC1(C(C)O)CN1 | false | CCCC1(C(C)C)CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
13,698 | 4.4078 | 0.92488 | 0.8119 | 2.8857 | 75.07 | -0.2435 | 0.0231 | 0.2666 | 1,401.4677 | 0.140911 | -363.799885 | -363.790738 | -363.789793 | -363.835206 | 31.733 | CC1NC1C#CCO | CC1NC1C#CCO | true | CCCCC1CC1C | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
76,702 | 3.25653 | 0.79618 | 0.75494 | 5.6196 | 80.11 | -0.2626 | 0.0397 | 0.3023 | 1,570.3981 | 0.169791 | -403.150993 | -403.140925 | -403.13998 | -403.186748 | 36.033 | CC1C(O)C1CCC#N | CC1C(O)C1CCC#N | true | CCCCC1C(C)C1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
94,849 | 3.45384 | 1.05466 | 0.95625 | 2.01 | 84.79 | -0.2409 | 0.0669 | 0.3079 | 1,347.8552 | 0.20687 | -388.289947 | -388.280939 | -388.279995 | -388.324614 | 34.129 | CC1CCC2(COC2)C1 | CC1CCC2(COC2)C1 | true | CC1CCC2(CCC2)C1 | C1CCC2(C1)COC2 | 126.199 | 36.267 | 1.823 | 1 | 0 |
72,404 | 2.8607 | 1.54148 | 1.43833 | 1.4971 | 77.19 | -0.2455 | 0.0807 | 0.3263 | 1,048.7006 | 0.182955 | -424.260081 | -424.251748 | -424.250804 | -424.292264 | 33.428 | CC12CCC(C)(OC1)O2 | CC12CCC(C)(OC1)O2 | true | CC12CCC(C)(CC1)C2 | C1CC2OCC1O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
28,914 | 2.35947 | 1.85488 | 1.04384 | 3.8821 | 71.04 | -0.2215 | -0.0027 | 0.2188 | 1,064.7948 | 0.114566 | -454.002562 | -453.994592 | -453.993648 | -454.03527 | 30.102 | NC1=C(O)C(O)=CN=C1 | Nc1cncc(O)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 126.115 | 31.979 | 0.075 | 4 | 3 |
25,547 | 6.03385 | 0.85428 | 0.77353 | 2.5345 | 62.78 | -0.2118 | -0.0215 | 0.1903 | 1,350.4838 | 0.089103 | -489.949725 | -489.941679 | -489.940734 | -489.983108 | 28.497 | O=COC1=CNC(=O)N1 | O=COc1c[nH]c(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 128.087 | 28.1054 | -0.7618 | 3 | 2 |
118,944 | 2.56744 | 1.06077 | 0.97435 | 3.2168 | 72.65 | -0.2486 | 0.019 | 0.2675 | 1,305.855 | 0.158756 | -456.324148 | -456.314493 | -456.313549 | -456.35895 | 35.218 | NC1(CCO)COC1=N | N=C1OCC1(N)CCO | false | CCCC1(C)CCC1C | N=C1CCO1 | 130.147 | 32.2999 | -0.92623 | 4 | 3 |
36,382 | 5.76773 | 0.65774 | 0.63446 | 3.6115 | 82.85 | -0.2705 | 0.0306 | 0.301 | 1,715.4056 | 0.146124 | -364.779571 | -364.770084 | -364.76914 | -364.81496 | 34.166 | C#CCC1CC1CC#N | C#CCC1CC1CC#N | true | CCCC1CC1CCC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
57,282 | 2.22713 | 1.42789 | 1.24907 | 2.1217 | 76.21 | -0.2439 | 0.0315 | 0.2754 | 1,130.3744 | 0.156164 | -422.968865 | -422.959094 | -422.95815 | -423.003322 | 36.098 | CC(O)(C#C)C1CCO1 | C#CC(C)(O)C1CCO1 | false | CCC(C)(C)C1CCC1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
126,351 | 1.947 | 0.91658 | 0.63908 | 1.118 | 69.76 | -0.2633 | -0.037 | 0.2263 | 1,670.1685 | 0.105349 | -450.200099 | -450.187986 | -450.187042 | -450.242985 | 36.327 | CCC1=NC(=N)N=NO1 | CCc1nc(=N)nno1 | false | CCC1CCCC(C)C1 | N=c1nconn1 | 126.119 | 27.3257 | -0.49353 | 5 | 1 |
26,173 | 2.60025 | 1.54295 | 0.98917 | 3.1189 | 76.19 | -0.1683 | 0.0402 | 0.2085 | 1,176.064 | 0.147706 | -435.280721 | -435.271427 | -435.270483 | -435.315122 | 33.854 | CN(C)C1=C(O)NC=N1 | CN(C)c1nc[nH]c1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 127.147 | 34.5795 | 0.1813 | 3 | 2 |
51,723 | 3.9996 | 0.90141 | 0.83474 | 5.1494 | 63.28 | -0.2804 | -0.0098 | 0.2706 | 1,337.2272 | 0.111984 | -494.962523 | -494.954389 | -494.953445 | -494.997181 | 28.275 | O=COC1COC(=O)C1 | O=COC1COC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 130.099 | 26.513 | -0.5251 | 4 | 0 |
22,596 | 2.8227 | 1.22695 | 1.04665 | 0.741 | 77.06 | -0.2382 | 0.0311 | 0.2693 | 1,204.2793 | 0.145692 | -438.983265 | -438.974178 | -438.973234 | -439.016816 | 34.192 | CC1C2CC1(O)C2=NO | CC1C2CC1(O)C2=NO | true | CCC1C2CC1(C)C2C | N=C1C2CC1C2 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
42,245 | 3.05735 | 1.20601 | 1.02911 | 4.6375 | 75.68 | -0.2672 | -0.0462 | 0.2209 | 1,146.3368 | 0.099531 | -395.66875 | -395.660217 | -395.659273 | -395.70253 | 30.629 | N=C(C#C)N1CC1C#N | C#CC(=N)N1CC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 119.127 | 32.6667 | -0.19535 | 2 | 1 |
12,285 | 3.13149 | 1.489 | 1.23166 | 0.3701 | 71.11 | -0.2478 | 0.0542 | 0.302 | 1,085.1036 | 0.175441 | -386.130579 | -386.121323 | -386.120378 | -386.164978 | 33.468 | CCC1OC(C)C1O | CCC1OC(C)C1O | true | CCC1CC(C)C1C | C1COC1 | 116.16 | 30.6328 | 0.5446 | 2 | 1 |
53,551 | 4.1425 | 0.77161 | 0.74213 | 0.1464 | 91.53 | -0.2366 | 0.0595 | 0.2961 | 1,649.0225 | 0.181628 | -349.906787 | -349.897118 | -349.896174 | -349.943177 | 35.027 | CC#CCC12CC1CC2 | CC#CCC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
18,513 | 5.16918 | 1.10882 | 1.0369 | 0.0821 | 80.62 | -0.2377 | 0.0565 | 0.2942 | 1,204.515 | 0.153641 | -310.61643 | -310.608218 | -310.607274 | -310.650305 | 29.762 | CC#CC1CC2CC12 | CC#CC1CC2CC12 | true | CCCC1CC2CC12 | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
124,130 | 7.32903 | 0.73255 | 0.66877 | 2.5146 | 80.42 | -0.2364 | -0.0354 | 0.201 | 1,606.977 | 0.100088 | -436.66453 | -436.656064 | -436.65512 | -436.699527 | 29.69 | CC#CC1=CC(O)=NO1 | CC#Cc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 123.111 | 30.7198 | 0.7516 | 3 | 1 |
29,149 | 3.04518 | 1.46388 | 0.99463 | 2.9105 | 69.68 | -0.2281 | -0.076 | 0.1521 | 1,105.854 | 0.099991 | -473.871549 | -473.863643 | -473.862699 | -473.904024 | 29.385 | CC1=NC(O)=COC1=O | Cc1nc(O)coc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
3,309 | 5.17914 | 2.24554 | 2.09502 | 2.7354 | 60.65 | -0.2393 | -0.0184 | 0.2209 | 674.8847 | 0.125221 | -308.495275 | -308.488933 | -308.487989 | -308.525721 | 23.516 | O=CC1CC2CC12 | O=CC1CC2CC12 | true | CCC1CC2CC12 | C1CC2CC12 | 96.129 | 25.768 | 0.8413 | 1 | 0 |
80,992 | 2.62059 | 1.48737 | 1.1854 | 3.2851 | 82.58 | -0.2296 | -0.0018 | 0.2278 | 1,133.309 | 0.182712 | -387.11168 | -387.103188 | -387.102244 | -387.144162 | 33.85 | CC1C2CC1(C)CC2=O | CC1C2CC1(C)CC2=O | true | CC1CC2(C)CC1C2C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
125,694 | 3.39153 | 1.15207 | 0.86757 | 2.4917 | 71.02 | -0.2424 | -0.0145 | 0.2279 | 1,265.8838 | 0.113305 | -450.129683 | -450.121094 | -450.12015 | -450.164342 | 29.459 | CC1=NNN=C1OC=N | Cc1n[nH]nc1OC=N | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.119 | 30.5314 | 0.09899 | 4 | 2 |
107,989 | 2.97611 | 1.47699 | 1.30029 | 1.3454 | 74.36 | -0.2324 | 0.0769 | 0.3093 | 1,061.47 | 0.159387 | -422.966519 | -422.958779 | -422.957835 | -422.998885 | 30.277 | CCC12OC3C1COC23 | CCC12OC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3OC2C13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
132,050 | 2.30312 | 1.81839 | 1.02248 | 3.5724 | 72.26 | -0.2179 | -0.0326 | 0.1854 | 1,074.593 | 0.113127 | -461.99353 | -461.985721 | -461.984777 | -462.026055 | 29.205 | CC1=C(F)C=CNC1=O | Cc1c(F)cc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
25,078 | 3.44064 | 1.72505 | 1.15728 | 5.1576 | 71.62 | -0.2057 | -0.0359 | 0.1698 | 968.9134 | 0.103625 | -436.74599 | -436.739512 | -436.738568 | -436.776944 | 25.195 | O=C1OC=C2C=CCN12 | O=c1occ2n1CC=C2 | false | CC1CCC2CCCC12 | O=c1occ2n1CC=C2 | 123.111 | 32.002 | 0.4681 | 3 | 0 |
46,737 | 2.64277 | 1.81779 | 1.38267 | 3.7629 | 73.82 | -0.2363 | -0.0342 | 0.2021 | 968.776 | 0.149373 | -401.920419 | -401.913177 | -401.912233 | -401.952514 | 28.482 | O=C1CCC2C3CN3C12 | O=C1CCC2C3CN3C12 | true | CC1CCC2C3CC3C12 | O=C1CCC2C3CN3C12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
128,732 | 2.40573 | 1.56821 | 0.9551 | 3.5187 | 69.58 | -0.2637 | -0.0583 | 0.2054 | 1,144.2116 | 0.087695 | -452.659232 | -452.651243 | -452.650299 | -452.692147 | 28.56 | COC1=NON=C1C#C | C#Cc1nonc1OC | false | CCC1CCCC1CC | c1cnon1 | 124.099 | 28.785 | 0.0595 | 4 | 0 |
25,609 | 5.65853 | 0.8087 | 0.73795 | 6.0516 | 72.48 | -0.234 | 0.0174 | 0.2514 | 1,466.0563 | 0.126759 | -434.130485 | -434.122257 | -434.121313 | -434.165695 | 29.113 | O=CNCC1=CNC=N1 | O=CNCc1c[nH]cn1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 125.131 | 31.4914 | -0.3443 | 2 | 2 |
32,006 | 2.83884 | 1.25689 | 0.92776 | 4.5313 | 83.79 | -0.2099 | -0.0334 | 0.1765 | 1,271.2392 | 0.1497 | -402.034257 | -402.026049 | -402.025105 | -402.067455 | 31.123 | CCC1=CC=CC(=O)N1 | CCc1cccc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1cccc[nH]1 | 123.155 | 36.4407 | 0.9373 | 1 | 1 |
86,126 | 2.49125 | 1.46387 | 0.97597 | 3.055 | 68.97 | -0.2417 | -0.0992 | 0.1426 | 1,179.325 | 0.134407 | -458.999361 | -458.990545 | -458.989601 | -459.032992 | 32.377 | CC1CC(O)C(=O)C1=O | CC1CC(O)C(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1CCCC1=O | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
21,293 | 3.62657 | 1.9366 | 1.27259 | 1.1354 | 56.36 | -0.2134 | 0.0071 | 0.2205 | 888.6422 | 0.09613 | -431.906054 | -431.898377 | -431.897433 | -431.93832 | 26.522 | COC1=NNN=C1O | COc1n[nH]nc1O | false | CCC1CCCC1C | c1cn[nH]n1 | 115.092 | 24.5995 | -0.4811 | 4 | 2 |
60,294 | 3.59604 | 0.72768 | 0.631 | 3.0682 | 79.48 | -0.24 | -0.0158 | 0.2242 | 1,757.2656 | 0.157371 | -456.370046 | -456.35978 | -456.358836 | -456.406181 | 36.041 | CC(O)CN=CNC=O | CC(O)CN=CNC=O | true | CCCCCCC(C)C | 130.147 | 34.2395 | -0.8585 | 3 | 2 | |
52,343 | 11.09611 | 0.43868 | 0.43428 | 1.7235 | 72.58 | -0.2513 | -0.0479 | 0.2034 | 2,345.2128 | 0.119051 | -475.018436 | -475.008234 | -475.007289 | -475.056834 | 32.683 | O=CCOC=NCC=O | O=CCN=COCC=O | false | CCCCCCCCC | 129.115 | 31.439 | -0.5709 | 4 | 0 | |
18,270 | 4.37193 | 1.68835 | 1.38636 | 2.5829 | 64.86 | -0.241 | 0.0736 | 0.3145 | 920.5365 | 0.143036 | -400.961652 | -400.954233 | -400.953289 | -400.993649 | 27.251 | COC1OCC2NC12 | COC1OCC2NC21 | false | CCC1CCC2CC12 | C1OCC2NC12 | 115.132 | 27.4607 | -0.6705 | 3 | 1 |
88,503 | 2.3921 | 1.50842 | 1.16363 | 3.799 | 73.18 | -0.2422 | -0.0044 | 0.2379 | 1,097.3467 | 0.134547 | -417.954064 | -417.945303 | -417.944358 | -417.987775 | 31.911 | CN1CC1C1(CO1)C#N | CN1CC1C1(C#N)CO1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
47,983 | 6.72868 | 0.66148 | 0.60828 | 3.22 | 84.97 | -0.2359 | -0.0875 | 0.1484 | 1,736.3666 | 0.113063 | -416.791794 | -416.783238 | -416.782293 | -416.826628 | 29.273 | O=CC#CC1=NCCN1 | O=CC#CC1=NCCN1 | true | CCCCC1CCCC1 | C1=NCCN1 | 122.127 | 34.1447 | -0.8096 | 3 | 1 |
120,861 | 4.11044 | 0.62207 | 0.57147 | 3.3514 | 77.89 | -0.2577 | 0.0804 | 0.338 | 1,990.4837 | 0.179023 | -461.308655 | -461.297928 | -461.296984 | -461.346006 | 36.361 | COCC1OC1COC | COCC1OC1COC | true | CCCC1CC1CCC | C1CO1 | 132.159 | 32.413 | 0.0466 | 3 | 0 |
7,187 | 3.14931 | 1.24504 | 1.02327 | 2.8587 | 70.87 | -0.2529 | 0.0221 | 0.275 | 1,201.7022 | 0.1631 | -402.185397 | -402.17566 | -402.174716 | -402.22077 | 33.293 | COCC(C)OC=N | COCC(C)OC=N | true | CCCC(C)CCC | 117.148 | 31.2067 | 0.64497 | 3 | 1 | |
39,362 | 2.75775 | 1.95542 | 1.34321 | 1.5703 | 77.7 | -0.2249 | 0.019 | 0.2439 | 964.4741 | 0.151212 | -398.090239 | -398.083299 | -398.082355 | -398.121139 | 28.543 | C1N2CCN=C3NCC123 | C1CN2CC23CNC3=N1 | false | C1CC2CCC23CC3C1 | C1CN2CC23CNC3=N1 | 123.159 | 34.6087 | -0.9439 | 3 | 1 |
11,456 | 4.1601 | 1.28754 | 1.04066 | 1.1883 | 78.9 | -0.2335 | 0.0262 | 0.2597 | 1,186.9578 | 0.176581 | -349.016076 | -349.007335 | -349.00639 | -349.049567 | 31.82 | COC1CCC(C)=C1 | COC1C=C(C)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
39,097 | 3.25398 | 1.65043 | 1.40129 | 1.5251 | 80.76 | -0.2287 | 0.0788 | 0.3075 | 1,003.5101 | 0.186423 | -387.072641 | -387.065735 | -387.064791 | -387.103646 | 29.421 | C1C2COC11CCCC21 | C1CC2C3COC2(C1)C3 | false | C1CC2C3CCC2(C1)C3 | C1CC2C3COC2(C1)C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
33,031 | 4.71583 | 0.87773 | 0.78662 | 1.3934 | 77.89 | -0.2461 | -0.0507 | 0.1954 | 1,421.7967 | 0.137927 | -418.050501 | -418.042341 | -418.041396 | -418.084328 | 29.573 | OCCC1=NC=CN=C1 | OCCc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 124.143 | 32.8218 | 0.0114 | 3 | 1 |
58,625 | 2.30113 | 1.22291 | 1.10898 | 1.7629 | 80.69 | -0.2592 | 0.0816 | 0.3407 | 1,291.9172 | 0.20305 | -425.41357 | -425.402968 | -425.402024 | -425.448924 | 39.847 | CC(C)C1(CO1)C(C)O | CC(C)C1(C(C)O)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
113,969 | 3.43386 | 0.79745 | 0.69845 | 2.5719 | 81.35 | -0.2461 | 0.024 | 0.2701 | 1,678.8073 | 0.167825 | -440.24165 | -440.231439 | -440.230495 | -440.277884 | 35.632 | COC1CC1OC=NC | CN=COC1CC1OC | false | CCCCC1CC1CC | C1CC1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
66,983 | 2.70257 | 1.69113 | 1.29142 | 2.9633 | 68.69 | -0.2309 | -0.0328 | 0.1981 | 978.1552 | 0.123476 | -437.796794 | -437.789268 | -437.788324 | -437.828858 | 29.01 | OC12C3CN(C13)C2C=O | O=CC1N2CC3C2C31O | false | CCC1C2CC3C2C13C | C1C2C3CN1C23 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
105,185 | 1.99416 | 1.50561 | 1.01506 | 4.1035 | 76.64 | -0.2375 | 0.0355 | 0.273 | 1,237.553 | 0.170616 | -440.309783 | -440.300088 | -440.299144 | -440.344039 | 36.592 | CC1CC1(CO)C(N)=O | CC1CC1(CO)C(N)=O | true | CCC1(C(C)C)CC1C | C1CC1 | 129.159 | 32.4942 | -0.5098 | 2 | 2 |
103,242 | 2.75738 | 1.60841 | 1.23936 | 1.4392 | 78.53 | -0.2198 | 0.0591 | 0.2789 | 1,077.1762 | 0.169415 | -403.039275 | -403.030555 | -403.029611 | -403.072419 | 33.577 | COC1(C)C2C3CN3C12 | COC1(C)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
41,606 | 4.0227 | 1.27459 | 1.13794 | 1.4579 | 82.01 | -0.2118 | 0.021 | 0.2328 | 1,116.7086 | 0.160791 | -385.853377 | -385.845982 | -385.845037 | -385.885389 | 29.381 | C1OC2C1C21CCC=C1 | C1=CC2(CC1)C1COC12 | false | C1CCC2(C1)C1CCC12 | C1=CC2(CC1)C1COC12 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
115,891 | 2.50647 | 1.55604 | 1.13228 | 2.5334 | 71.98 | -0.2533 | 0.0806 | 0.3339 | 1,135.781 | 0.157639 | -460.143267 | -460.134282 | -460.133338 | -460.177117 | 32.711 | COC1OCC2OC12C | COC1OCC2OC21C | false | CCC1CCC2CC12C | C1OCC2OC12 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
111,579 | 3.24178 | 1.43861 | 1.31764 | 0.4666 | 77.56 | -0.2099 | 0.0687 | 0.2786 | 1,063.0502 | 0.172124 | -403.076213 | -403.068591 | -403.067647 | -403.108398 | 30.211 | CCC1C2OC3CN1C23 | CCC1C2OC3CN1C32 | false | CCC1C2CC3CC1C32 | C1C2OC3CN1C23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
13,382 | 5.97424 | 0.9749 | 0.89365 | 1.5954 | 70.88 | -0.2269 | 0.0204 | 0.2473 | 1,282.5661 | 0.153493 | -384.934981 | -384.926429 | -384.925485 | -384.969136 | 29.797 | OCCC1=CCOC1 | OCCC1=CCOC1 | true | CCCC1CCCC1 | C1=CCOC1 | 114.144 | 30.6048 | 0.3254 | 2 | 1 |
58,464 | 2.98353 | 0.99228 | 0.95768 | 2.216 | 81.76 | -0.2489 | 0.0597 | 0.3086 | 1,405.1607 | 0.203601 | -425.424367 | -425.414125 | -425.413181 | -425.459092 | 39.467 | CC(O)C1(O)CC(C)C1 | CC1CC(O)(C(C)O)C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
90,990 | 2.69327 | 1.88148 | 1.36719 | 2.2295 | 74.68 | -0.248 | 0.066 | 0.3141 | 973.1316 | 0.160713 | -422.988139 | -422.980675 | -422.979731 | -423.019562 | 30.867 | OC1CC2C3CC2C13O | OC1CC2C3CC2C13O | true | CC1CC2C3CC2C13C | C1CC2C3CC2C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
121,599 | 4.55931 | 0.70511 | 0.61771 | 0.4938 | 71.08 | -0.2423 | -0.0636 | 0.1787 | 1,777.7532 | 0.144458 | -476.260885 | -476.250475 | -476.249531 | -476.29754 | 35.707 | CCOCC(=O)C(N)=O | CCOCC(=O)C(N)=O | true | CCCCC(C)C(C)C | 131.131 | 30.6944 | -0.9227 | 3 | 1 | |
104,196 | 2.35189 | 1.25567 | 1.19119 | 1.6341 | 88.21 | -0.2383 | 0.0756 | 0.3139 | 1,280.7399 | 0.226488 | -389.490745 | -389.480021 | -389.479077 | -389.525627 | 40.991 | CCC1(C)OCC1(C)C | CCC1(C)OCC1(C)C | true | CCC1(C)CCC1(C)C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
76,230 | 2.46227 | 1.41937 | 1.13446 | 0.7323 | 80.36 | -0.2383 | 0.0217 | 0.26 | 1,187.5018 | 0.181059 | -424.249691 | -424.239954 | -424.23901 | -424.284042 | 37.113 | CC1=CCC(C)(O)C1O | CC1=CCC(C)(O)C1O | true | CC1CCC(C)(C)C1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
48,459 | 2.06607 | 1.54392 | 1.34796 | 5.1132 | 61.97 | -0.2854 | -0.0917 | 0.1938 | 1,001.0512 | 0.074 | -472.615069 | -472.606698 | -472.605754 | -472.648917 | 28.361 | O=CC1(OCC1=O)C#N | N#CC1(C=O)OCC1=O | false | CCC1(CC)CCC1C | O=C1COC1 | 125.083 | 25.367 | -0.95302 | 4 | 0 |
114,726 | 2.79104 | 1.42256 | 1.13936 | 4.7557 | 71.3 | -0.2417 | -0.0323 | 0.2094 | 1,100.5987 | 0.149074 | -439.08232 | -439.074286 | -439.073342 | -439.115217 | 30.731 | OCC1CC2NC2C1=O | O=C1C(CO)CC2NC12 | false | CCC1CC2CC2C1C | O=C1CCC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
83,540 | 3.07876 | 1.45692 | 1.28204 | 1.8242 | 81.91 | -0.252 | 0.0835 | 0.3355 | 1,086.204 | 0.184182 | -387.062383 | -387.054528 | -387.053584 | -387.094256 | 31.863 | CC1C2CCC1C21CO1 | CC1C2CCC1C21CO1 | true | CC1C2CCC1C21CC1 | C1CC2CC1C21CO1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
55,970 | 2.96674 | 1.08888 | 0.91194 | 3.0112 | 73.49 | -0.246 | -0.0166 | 0.2294 | 1,301.2043 | 0.146247 | -439.104728 | -439.095542 | -439.094598 | -439.14014 | 32.542 | CC(=O)CC1COC1=N | CC(=O)CC1COC1=N | true | CC(C)CC1CCC1C | N=C1CCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
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