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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,621 | 3.1754 | 1.67909 | 1.12396 | 0.8573 | 73.04 | -0.2293 | 0.0044 | 0.2336 | 1,029.5516 | 0.127798 | -434.101941 | -434.094674 | -434.09373 | -434.13426 | 26.907 | N=C1OCC2=NCCN12 | N=C1OCC2=NCCN12 | true | CC1CCC2CCCC12 | N=C1OCC2=NCCN12 | 125.131 | 32.6867 | -0.33453 | 3 | 1 |
106,472 | 2.55682 | 1.62481 | 1.25312 | 2.7202 | 79.59 | -0.2546 | 0.0315 | 0.2861 | 1,081.6425 | 0.172478 | -403.152095 | -403.144069 | -403.143125 | -403.184497 | 31.852 | CCC12CC(C1)OC2=N | CCC12CC(C1)OC2=N | true | CCC12CC(CC1C)C2 | N=C1OC2CC1C2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
75,942 | 2.19701 | 1.83324 | 1.07066 | 3.6339 | 70.48 | -0.2538 | -0.0064 | 0.2474 | 1,100.8051 | 0.13551 | -459.006782 | -458.998407 | -458.997463 | -459.039851 | 31.423 | CC1=CCOC(=O)C1O | CC1=CCOC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CC=CCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
4,562 | 4.09452 | 1.80732 | 1.26391 | 3.0274 | 56.36 | -0.1975 | 0.0474 | 0.2449 | 889.6083 | 0.094933 | -435.785975 | -435.778304 | -435.777359 | -435.818106 | 26.892 | CN1C=C(O)OC1=O | Cn1cc(O)oc1=O | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 115.088 | 25.6138 | -0.3161 | 4 | 1 |
90,090 | 3.86536 | 1.21954 | 1.14826 | 1.187 | 89.32 | -0.212 | 0.071 | 0.283 | 1,195.3357 | 0.193765 | -367.059337 | -367.050895 | -367.049951 | -367.091679 | 34.204 | CC1CC23CC(C12)N3C | CC1CC23CC(C12)N3C | true | CC1CC23CC(C2C)C13 | C1CC23CC(N2)C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
103,494 | 2.52928 | 1.3975 | 1.1859 | 1.2506 | 77.81 | -0.2436 | 0.0695 | 0.3131 | 1,156.9953 | 0.182562 | -424.215889 | -424.206945 | -424.206 | -424.249188 | 34.468 | CCC1(O)C2COCC12 | CCC1(O)C2COCC21 | false | CCC1(C)C2CCCC21 | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
44,980 | 3.68603 | 1.33583 | 1.11759 | 4.5104 | 64.94 | -0.2733 | -0.0148 | 0.2584 | 1,034.1253 | 0.089455 | -452.744955 | -452.737884 | -452.736939 | -452.77675 | 26.631 | N=C1OC2CC2(O1)C#N | N#CC12CC1OC(=N)O2 | false | CCC12CC(C)CC1C2 | N=C1OC2CC2O1 | 124.099 | 26.6457 | 0.00265 | 4 | 1 |
98,252 | 3.12255 | 1.15984 | 0.85918 | 1.2395 | 76.43 | -0.2454 | 0.0079 | 0.2533 | 1,345.1935 | 0.15803 | -456.391093 | -456.380767 | -456.379823 | -456.427928 | 35.615 | COC(=O)N(C)C(C)=N | COC(=O)N(C)C(C)=N | true | CCC(C)C(C)C(C)C | 130.147 | 33.5687 | 0.68177 | 3 | 1 | |
52,344 | 12.28429 | 0.43627 | 0.42353 | 2.6829 | 90.88 | -0.2511 | -0.0208 | 0.2302 | 2,404.076 | 0.121508 | -400.689152 | -400.679105 | -400.678161 | -400.726116 | 33.932 | N=COCCC#CC#C | C#CC#CCCOC=N | false | CCCCCCCCC | 121.139 | 35.9617 | 0.63677 | 2 | 1 | |
41,448 | 2.76244 | 2.14463 | 1.65825 | 1.7042 | 78.38 | -0.2337 | 0.0619 | 0.2956 | 886.3147 | 0.161604 | -385.769924 | -385.763511 | -385.762567 | -385.800197 | 27.819 | C1OC23CC4C2CCC134 | C1CC23COC24CC3C14 | false | C1CC23CCC24CC3C14 | C1CC23COC24CC3C14 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
28,802 | 3.18295 | 1.61232 | 1.09963 | 2.8359 | 74.33 | -0.1921 | 0.0557 | 0.2478 | 1,063.0186 | 0.140089 | -418.062389 | -418.055172 | -418.054228 | -418.094007 | 28.119 | OC1=NC=C2CCCN12 | Oc1ncc2n1CCC2 | false | CC1CCC2CCCC12 | c1ncn2c1CCC2 | 124.143 | 32.2128 | 0.5349 | 3 | 1 |
77,094 | 3.16023 | 1.11253 | 0.92397 | 4.3048 | 81.02 | -0.2564 | 0.0286 | 0.285 | 1,284.6681 | 0.1597 | -382.05363 | -382.044893 | -382.043949 | -382.087188 | 32.92 | CC1C(CC11CN1)C#N | CC1C(C#N)CC12CN2 | false | CCC1CC2(CC2)C1C | C1CC2(C1)CN2 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
129,169 | 5.40758 | 1.33995 | 1.07492 | 2.5434 | 68.53 | -0.1943 | -0.0015 | 0.1928 | 1,011.6376 | 0.092599 | -445.09501 | -445.088014 | -445.08707 | -445.126287 | 26.666 | N=C1NC2=C(N1)N=NN2 | N=c1[nH]c2nn[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2nn[nH]c2[nH]1 | 124.107 | 28.4448 | -0.90643 | 3 | 4 |
112,462 | 2.48543 | 1.3687 | 0.94989 | 4.1106 | 78.4 | -0.2596 | 0.0045 | 0.2641 | 1,262.0709 | 0.159056 | -423.078073 | -423.069197 | -423.068253 | -423.112939 | 32.437 | CCC1OC(=O)CC=C1 | CCC1C=CCC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
42,264 | 2.98223 | 1.40947 | 1.05917 | 5.8357 | 76.27 | -0.2446 | -0.0395 | 0.205 | 1,108.3763 | 0.125134 | -396.89529 | -396.887403 | -396.886459 | -396.928271 | 29.281 | N=C(C#N)N1CC2CC12 | N#CC(=N)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 121.143 | 31.9407 | 0.19135 | 2 | 1 |
101,302 | 2.90738 | 0.85954 | 0.76017 | 3.1924 | 84.14 | -0.2475 | -0.0264 | 0.2211 | 1,591.9906 | 0.192158 | -404.340481 | -404.330071 | -404.329127 | -404.376622 | 37.479 | CCC(C)C1NC1C=O | CCC(C)C1NC1C=O | true | CCC(C)C1CC1CC | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
15,146 | 7.0208 | 0.73874 | 0.72792 | 4.2572 | 69.89 | -0.2764 | 0.01 | 0.2864 | 1,545.281 | 0.152874 | -384.949203 | -384.940535 | -384.939591 | -384.983993 | 30.093 | O=COCCC1CC1 | O=COCCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
119,284 | 2.16092 | 1.16902 | 0.88443 | 3.0064 | 79.22 | -0.2689 | 0.0205 | 0.2894 | 1,391.2998 | 0.170217 | -403.146304 | -403.136656 | -403.135712 | -403.181489 | 34.386 | CCCC1(COC1)C#N | CCCC1(C#N)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 125.171 | 33.773 | 1.32668 | 2 | 0 |
83,122 | 2.31475 | 1.77579 | 1.48729 | 1.8866 | 64.21 | -0.2399 | 0.0251 | 0.265 | 944.1827 | 0.124088 | -474.996552 | -474.98845 | -474.987506 | -475.029012 | 30.596 | OC1C2OC=NCC12O | OC1C2OC=NCC12O | true | CC1C2CCCCC12C | C1=NCC2CC2O1 | 129.115 | 29.1886 | -1.4809 | 4 | 2 |
66,042 | 2.56269 | 1.30914 | 1.13165 | 4.9809 | 72.17 | -0.2683 | -0.0127 | 0.2557 | 1,112.1962 | 0.11109 | -416.745439 | -416.736524 | -416.73558 | -416.779301 | 32.215 | NC1(COC1C#N)C#C | C#CC1(N)COC1C#N | false | CCC1CCC1(C)CC | C1COC1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
93,873 | 1.95015 | 1.72832 | 1.00953 | 4.2977 | 83.38 | -0.228 | 0.0317 | 0.2597 | 1,229.5827 | 0.183206 | -383.290547 | -383.281152 | -383.280208 | -383.325765 | 34.714 | CC1CCN(C)C1C#N | CC1CCN(C)C1C#N | true | CCC1C(C)CCC1C | C1CCNC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
86,948 | 3.18074 | 0.90815 | 0.79397 | 3.8444 | 79.84 | -0.2441 | -0.0196 | 0.2245 | 1,498.8147 | 0.179894 | -424.226155 | -424.216046 | -424.215102 | -424.262635 | 35.862 | CC1OC(CC=O)C1C | CC1OC(CC=O)C1C | true | CCCC1CC(C)C1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
33,209 | 5.85964 | 0.69439 | 0.66027 | 1.9907 | 75.15 | -0.2392 | 0.0033 | 0.2426 | 1,692.9283 | 0.147868 | -439.106148 | -439.097263 | -439.096319 | -439.141279 | 30.806 | COCCC1=CN=CO1 | COCCc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 127.143 | 32.083 | 0.8635 | 3 | 0 |
92,578 | 2.61884 | 1.60499 | 1.33214 | 1.1033 | 83.67 | -0.2378 | 0.019 | 0.2568 | 1,069.4555 | 0.184169 | -387.087898 | -387.079891 | -387.078947 | -387.120172 | 31.974 | CC1CC2OCC=CC12 | CC1CC2OCC=CC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2OC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
45,641 | 5.88825 | 0.88779 | 0.77889 | 3.7465 | 67.76 | -0.2629 | -0.0288 | 0.2342 | 1,344.9312 | 0.10155 | -432.929741 | -432.921734 | -432.92079 | -432.963261 | 28.506 | O=C1CN=C(CC#N)N1 | N#CCC1=NCC(=O)N1 | false | CCCC1CCC(C)C1 | O=C1CN=CN1 | 123.115 | 30.6747 | -0.57162 | 3 | 1 |
37,589 | 2.8007 | 2.31754 | 1.98588 | 1.5805 | 75.94 | -0.2354 | 0.0854 | 0.3209 | 813.9528 | 0.164889 | -385.897452 | -385.891959 | -385.891015 | -385.926861 | 25.296 | C1C2C3C2C2CC3OC12 | C1C2OC3CC4C2C4C13 | false | C1C2CC3C4C1CC2C34 | C1C2OC3CC4C2C4C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
120,926 | 3.19637 | 0.8853 | 0.8025 | 2.356 | 82.95 | -0.2203 | 0.0782 | 0.2985 | 1,522.8299 | 0.193641 | -404.303322 | -404.293616 | -404.292672 | -404.338111 | 36.246 | CC12NC1CC2CCO | CC12NC1CC2CCO | true | CCCC1CC2CC12C | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
100,887 | 1.93315 | 1.16764 | 0.87731 | 3.5721 | 79.5 | -0.2388 | 0.0251 | 0.2639 | 1,442.2385 | 0.180928 | -420.410396 | -420.399522 | -420.398577 | -420.446636 | 38.523 | CCC(O)C(NC)C#N | CCC(O)C(C#N)NC | false | CCC(C)C(CC)CC | 128.175 | 34.7585 | -0.13112 | 3 | 2 | |
64,090 | 3.20117 | 1.23386 | 1.12338 | 3.7995 | 75.33 | -0.2345 | 0.0293 | 0.2638 | 1,170.7106 | 0.170963 | -440.33074 | -440.321714 | -440.32077 | -440.364024 | 34.639 | CC1(C)OCC(=O)NC1 | CC1(C)CNC(=O)CO1 | false | CC1CCC(C)(C)CC1 | O=C1COCCN1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
108,867 | 2.41355 | 1.21348 | 0.84916 | 1.6555 | 81.97 | -0.2325 | 0.027 | 0.2595 | 1,388.3498 | 0.182294 | -424.228016 | -424.218538 | -424.217594 | -424.262437 | 35.092 | CC1COCC(CO)=C1 | CC1C=C(CO)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1518 | 0.5714 | 2 | 1 |
64,251 | 2.9156 | 1.24408 | 1.17999 | 1.3296 | 85.8 | -0.2214 | 0.0808 | 0.3021 | 1,222.3091 | 0.204792 | -388.29951 | -388.290237 | -388.289293 | -388.33344 | 36.744 | CC1(C)CCC2(CC2)O1 | CC1(C)CCC2(CC2)O1 | true | CC1(C)CCC2(CC2)C1 | C1COC2(C1)CC2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
79,596 | 2.33609 | 1.9118 | 1.27366 | 2.5788 | 72.57 | -0.2392 | -0.0351 | 0.2041 | 996.3946 | 0.135615 | -417.929302 | -417.921345 | -417.920401 | -417.961861 | 29.904 | CN1C2C3NC3(C=O)C12 | CN1C2C3NC3(C=O)C21 | false | CCC12CC1C1C(C)C12 | N1C2C1C1NC21 | 124.143 | 31.0577 | -1.4079 | 3 | 1 |
36,584 | 2.9752 | 0.92148 | 0.76754 | 4.529 | 79.17 | -0.2722 | 0.0166 | 0.2888 | 1,461.3949 | 0.134627 | -380.821202 | -380.811935 | -380.810991 | -380.855904 | 33.552 | C#CCCC1(CN1)C#N | C#CCCC1(C#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
46,323 | 3.07477 | 1.35194 | 1.20868 | 2.2262 | 68.85 | -0.2384 | -0.0347 | 0.2037 | 1,072.2089 | 0.135745 | -458.963198 | -458.955229 | -458.954284 | -458.99663 | 29.186 | O=C1CCC11COCO1 | O=C1CCC12COCO2 | false | CC1CCC12CCCC2 | O=C1CCC12COCO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
1,452 | 4.77663 | 2.05398 | 1.44944 | 2.7669 | 54.27 | -0.2591 | -0.0098 | 0.2493 | 794.657 | 0.101327 | -377.797879 | -377.79033 | -377.789386 | -377.830464 | 25.276 | COC(=N)NC=O | COC(=N)NC=O | true | CCCC(C)CC | 102.093 | 23.9354 | -0.68643 | 3 | 2 | |
46,122 | 3.73163 | 1.02633 | 0.83821 | 2.7643 | 67.57 | -0.2735 | -0.0012 | 0.2723 | 1,304.3087 | 0.111182 | -457.766208 | -457.757924 | -457.75698 | -457.800003 | 29.78 | O=C1COC(CC#C)O1 | C#CCC1OCC(=O)O1 | false | CCCC1CCC(C)C1 | O=C1COCO1 | 126.111 | 29.282 | -0.0908 | 3 | 0 |
107,960 | 2.73257 | 1.35493 | 1.30425 | 0.8255 | 75.53 | -0.2224 | 0.0535 | 0.2759 | 1,090.8526 | 0.159229 | -419.089943 | -419.081456 | -419.080512 | -419.123044 | 32.501 | CC12NC3C1NC23CO | CC12NC3C1NC32CO | false | CCC12CC3C1CC32C | N1C2C3NC2C13 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
108,601 | 2.82149 | 1.28808 | 0.90199 | 5.4588 | 76.59 | -0.2365 | -0.0136 | 0.2228 | 1,253.5101 | 0.146684 | -439.135349 | -439.125529 | -439.124585 | -439.171727 | 33.929 | CC1=C(CO)CNC1=O | CC1=C(CO)CNC1=O | true | CCC1CCC(C)C1C | O=C1C=CCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
970 | 3.65621 | 3.38968 | 1.77845 | 1.5353 | 56.4 | -0.1959 | 0.0248 | 0.2208 | 674.4643 | 0.101384 | -344.481904 | -344.475038 | -344.474094 | -344.512774 | 24.393 | CC1=C(O)C=CO1 | Cc1occc1O | false | CC1CCCC1C | c1ccoc1 | 98.101 | 25.1098 | 1.29362 | 2 | 1 |
70,652 | 2.43392 | 1.58673 | 1.18561 | 3.4257 | 71.47 | -0.248 | 0.0281 | 0.2762 | 1,059.1415 | 0.137193 | -417.995901 | -417.987714 | -417.98677 | -418.028643 | 31.027 | NC12CC1OCC2C#N | N#CC1COC2CC12N | false | CCC1CCC2CC12C | C1CC2CC2O1 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
94,009 | 3.1694 | 1.12297 | 0.93746 | 3.1219 | 71.62 | -0.2428 | -0.0199 | 0.2229 | 1,254.2059 | 0.158835 | -460.177169 | -460.167875 | -460.16693 | -460.212612 | 33.511 | OC1CCC(C=O)C1O | O=CC1CCC(O)C1O | false | CCC1CCC(C)C1C | C1CCCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
94,855 | 3.6031 | 1.06683 | 1.00713 | 1.5834 | 84.47 | -0.2529 | 0.0643 | 0.3172 | 1,299.4556 | 0.207084 | -388.294172 | -388.285356 | -388.284411 | -388.328128 | 34.755 | OC1CCC2(CCC2)C1 | OC1CCC2(CCC2)C1 | true | CC1CCC2(CCC2)C1 | C1CCC2(C1)CCC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
112,384 | 3.28958 | 1.2111 | 0.92106 | 1.7539 | 67.18 | -0.2508 | -0.0261 | 0.2248 | 1,216.5137 | 0.124364 | -475.091845 | -475.083408 | -475.082463 | -475.125839 | 30.199 | COC1CC(=O)NC1=O | COC1CC(=O)NC1=O | true | CCC1CC(C)CC1C | O=C1CCC(=O)N1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
126,615 | 4.7127 | 0.83674 | 0.74794 | 3.0397 | 74.65 | -0.2301 | 0.0139 | 0.244 | 1,529.0763 | 0.149157 | -435.303616 | -435.294878 | -435.293934 | -435.337947 | 31.585 | CCCN1C=NC(O)=N1 | CCCn1cnc(O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.147 | 31.9778 | 0.3937 | 4 | 1 |
5,597 | 3.55861 | 1.91375 | 1.2978 | 2.3705 | 60.07 | -0.1997 | 0.0169 | 0.2167 | 885.0096 | 0.108767 | -415.880932 | -415.873645 | -415.872701 | -415.912534 | 26.931 | NC1=C(CO)N=CO1 | Nc1ocnc1CO | false | CCC1CCCC1C | c1cocn1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
129,493 | 2.94946 | 1.58222 | 1.06276 | 4.8343 | 60.63 | -0.2397 | -0.0231 | 0.2166 | 1,031.145 | 0.091036 | -486.130351 | -486.12265 | -486.121706 | -486.163092 | 28.017 | NC(=O)N1C=NNC1=O | NC(=O)n1cn[nH]c1=O | false | CC(C)C1CCCC1C | O=c1[nH]cn[nH]1 | 128.091 | 27.8291 | -1.5018 | 4 | 2 |
40,964 | 3.27964 | 1.29566 | 1.17173 | 2.1011 | 77.9 | -0.2424 | 0.0729 | 0.3154 | 1,141.7837 | 0.184612 | -424.221756 | -424.213745 | -424.2128 | -424.254494 | 31.419 | C1CC2(CCOCC2)O1 | C1CC2(CCO1)CCO2 | false | C1CCC2(CC1)CCC2 | C1CC2(CCO1)CCO2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
101,095 | 2.20645 | 1.38971 | 0.96265 | 3.5257 | 65.05 | -0.2625 | -0.0518 | 0.2107 | 1,206.1291 | 0.133396 | -496.073019 | -496.06383 | -496.062886 | -496.107214 | 33.434 | OCC(O)C1(CO1)C=O | O=CC1(C(O)CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
25,083 | 3.29531 | 1.65556 | 1.12484 | 4.4532 | 72.6 | -0.1752 | 0.0536 | 0.2289 | 1,026.8266 | 0.127765 | -434.080435 | -434.073205 | -434.072261 | -434.112188 | 27.962 | N=C1OC=C2NCCN12 | N=c1occ2n1CCN2 | false | CC1CCC2CCCC12 | N=c1occ2n1CCN2 | 125.131 | 31.0424 | -0.01393 | 4 | 2 |
21,227 | 3.49929 | 1.88303 | 1.23856 | 4.9055 | 60.68 | -0.2262 | -0.0134 | 0.2128 | 926.6816 | 0.108293 | -411.99426 | -411.986717 | -411.985773 | -412.026105 | 27.359 | CNC1=NON=C1N | CNc1nonc1N | false | CCC1CCCC1C | c1cnon1 | 114.108 | 28.2571 | -0.3065 | 5 | 2 |
18,024 | 4.16498 | 1.52303 | 1.39549 | 2.619 | 66.93 | -0.2444 | 0.0622 | 0.3066 | 949.2332 | 0.154714 | -384.898742 | -384.891318 | -384.890374 | -384.930858 | 28.168 | OCC1OC2CCC12 | OCC1OC2CCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
85,971 | 2.57318 | 1.25235 | 1.01914 | 3.1189 | 77.94 | -0.2542 | 0.0763 | 0.3305 | 1,249.3893 | 0.181066 | -424.19167 | -424.182425 | -424.181481 | -424.225482 | 35.473 | CC1(CC(O)C1)C1CO1 | CC1(C2CO2)CC(O)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
49,571 | 2.11035 | 1.93882 | 1.22906 | 0.8674 | 72.1 | -0.2433 | -0.0403 | 0.2029 | 1,025.5764 | 0.135445 | -417.928229 | -417.920328 | -417.919384 | -417.961031 | 29.727 | O=CC1N2CC2C11CN1 | O=CC1N2CC2C12CN2 | false | CCC1C2CC2C12CC2 | C1C2N1CC21CN1 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
36,629 | 6.11717 | 0.76784 | 0.6955 | 1.0453 | 81.04 | -0.2499 | 0.0293 | 0.2792 | 1,595.6149 | 0.147351 | -401.931158 | -401.92228 | -401.921336 | -401.965702 | 32.138 | C#CCOC1=NCCC1 | C#CCOC1=NCCC1 | true | CCCCC1CCCC1 | C1=NCCC1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
13,122 | 4.48076 | 1.18811 | 1.03102 | 3.6624 | 61.41 | -0.2656 | 0.0063 | 0.2719 | 1,126.5124 | 0.129854 | -420.884679 | -420.876509 | -420.875565 | -420.918432 | 27.932 | COCC1COC1=O | COCC1COC1=O | true | CCCC1CCC1C | O=C1CCO1 | 116.116 | 26.325 | -0.1942 | 3 | 0 |
50,712 | 3.23094 | 1.19395 | 0.90827 | 0.7582 | 74.12 | -0.2487 | -0.0383 | 0.2103 | 1,244.8637 | 0.147722 | -439.098154 | -439.089718 | -439.088774 | -439.131995 | 30.691 | O=CC1CCCN=CO1 | O=CC1CCCN=CO1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
111,811 | 2.79717 | 1.33678 | 1.2797 | 2.8969 | 76.93 | -0.2337 | 0.0702 | 0.3039 | 1,112.0329 | 0.185455 | -424.229914 | -424.221941 | -424.220997 | -424.262436 | 31.572 | OCC1C2CCC1OC2 | OCC1C2CCC1OC2 | true | CCC1C2CCC1CC2 | C1CC2CC1CO2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
90,265 | 3.4074 | 1.50256 | 1.24608 | 2.8021 | 74.98 | -0.2303 | 0.0572 | 0.2875 | 1,041.8743 | 0.159554 | -422.965049 | -422.957297 | -422.956353 | -422.99735 | 30.626 | OC1CC23CCC2OC13 | OC1CC23CCC2OC13 | true | CC1CC23CCC2CC13 | C1CC23CCC2OC13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
42,010 | 3.15027 | 1.58304 | 1.14924 | 2.1046 | 77.25 | -0.2153 | 0.0335 | 0.2487 | 1,074.4347 | 0.163305 | -419.225022 | -419.217549 | -419.216605 | -419.257058 | 29.366 | C1CC2OCCNC2=N1 | C1CC2OCCNC2=N1 | true | C1CCC2CCCC2C1 | C1CC2OCCNC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
97,536 | 2.59281 | 0.81955 | 0.7144 | 1.219 | 79.71 | -0.2624 | 0.0073 | 0.2698 | 1,620.3063 | 0.131172 | -421.744538 | -421.733732 | -421.732788 | -421.781512 | 38.013 | CC(O)(C#C)C#CCO | C#CC(C)(O)C#CCO | false | CCCCC(C)(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
108,927 | 3.30341 | 1.19086 | 0.98821 | 0.8859 | 79.96 | -0.2355 | 0.0268 | 0.2624 | 1,283.3315 | 0.170353 | -403.166493 | -403.157579 | -403.156635 | -403.200217 | 33.646 | CCC1=NC2(C)CC2O1 | CCC1=NC2(C)CC2O1 | true | CCC1CC2CC2(C)C1 | C1=NC2CC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
30,307 | 2.89117 | 1.63267 | 1.10147 | 1.9386 | 77.57 | -0.2237 | 0.0071 | 0.2308 | 1,093.9457 | 0.150527 | -401.990311 | -401.982834 | -401.98189 | -402.022409 | 28.776 | CC1CCC2=C1OC=N2 | CC1CCc2ncoc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)CCC2 | 123.155 | 33.239 | 1.7243 | 2 | 0 |
71,126 | 2.82504 | 1.86 | 1.58894 | 0.8263 | 77 | -0.22 | 0.0813 | 0.3014 | 940.629 | 0.173613 | -403.145893 | -403.138657 | -403.137713 | -403.177003 | 29.986 | CC12CC3C(CO1)N3C2 | CC12CC3C(CO1)N3C2 | true | CC12CCC3C(C1)C3C2 | C1OC2CC3C1N3C2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
15,673 | 2.8524 | 1.79925 | 1.24427 | 1.3848 | 77.14 | -0.2215 | 0.0365 | 0.258 | 1,031.1503 | 0.177345 | -349.020937 | -349.012276 | -349.011332 | -349.054082 | 32.076 | CC1=CCCC1CO | CC1=CCCC1CO | true | CCC1CCCC1C | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
86,770 | 3.69937 | 0.99275 | 0.82692 | 3.8365 | 80.23 | -0.2427 | 0.0326 | 0.2753 | 1,390.4609 | 0.145922 | -401.936749 | -401.927131 | -401.926187 | -401.971936 | 33.852 | CN1CC(CC#C)C1=O | C#CCC1CN(C)C1=O | false | CCCC1CC(C)C1C | O=C1CCN1 | 123.155 | 34.577 | 0.0979 | 1 | 0 |
117,170 | 2.52857 | 0.88174 | 0.70338 | 1.2807 | 87.74 | -0.2557 | 0.0374 | 0.2931 | 1,736.03 | 0.21551 | -405.574512 | -405.563222 | -405.562278 | -405.611747 | 40.382 | CCOC(=N)C(C)CC | CCOC(=N)C(C)CC | true | CCCC(C)C(C)CC | 129.203 | 38.8077 | 2.04627 | 2 | 1 | |
82,966 | 2.98385 | 1.81527 | 1.5244 | 0.9618 | 80.7 | -0.2206 | -0.0082 | 0.2124 | 945.9425 | 0.16042 | -385.831524 | -385.824427 | -385.823483 | -385.862645 | 29.18 | CC1C2OC3CC=C1C23 | CC1C2=CCC3OC1C23 | false | CC1C2CCC3CC1C32 | C1=C2CC3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
113,282 | 2.37887 | 1.23644 | 0.93988 | 1.0362 | 82.09 | -0.2421 | -0.046 | 0.1961 | 1,297.7422 | 0.143811 | -401.891219 | -401.88148 | -401.880536 | -401.925808 | 35.343 | CCN1CC1(C=O)C#C | C#CC1(C=O)CN1CC | false | CCC1CC1(CC)CC | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
6,877 | 2.73909 | 1.65981 | 1.41314 | 0.8499 | 75.03 | -0.2292 | 0.0499 | 0.2791 | 984.9122 | 0.150386 | -347.763714 | -347.754484 | -347.75354 | -347.796722 | 34.634 | CC1C(C#C)C1(C)O | C#CC1C(C)C1(C)O | false | CCC1C(C)C1(C)C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
28,814 | 3.12927 | 1.42646 | 1.09686 | 3.3223 | 83.81 | -0.2399 | -0.0722 | 0.1677 | 1,106.7664 | 0.125406 | -396.944445 | -396.936565 | -396.935621 | -396.976976 | 29.404 | CC1=CN=CC(=N)N=C1 | Cc1cncc(=N)nc1 | false | CC1CCCC(C)CC1 | N=c1cncccn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
14,091 | 2.94238 | 1.63366 | 1.40122 | 0.1157 | 82.46 | -0.2561 | 0.0906 | 0.3468 | 1,046.7622 | 0.199721 | -313.05598 | -313.047177 | -313.046233 | -313.089007 | 33.69 | CC1CC11CCC1C | CC1CCC12CC2C | false | CC1CCC12CC2C | C1CC2(C1)CC2 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
101,803 | 4.671 | 0.64296 | 0.58276 | 2.8656 | 69.47 | -0.2475 | 0.0507 | 0.2982 | 1,837.3692 | 0.158715 | -493.512035 | -493.501737 | -493.500793 | -493.548359 | 37.062 | NC(=O)NCC(O)CO | NC(=O)NCC(O)CO | true | CCC(C)CCC(C)C | 134.135 | 30.6787 | -1.9921 | 3 | 4 | |
122,652 | 5.29533 | 0.66996 | 0.62327 | 0.8331 | 89.44 | -0.241 | 0.0225 | 0.2635 | 1,886.9439 | 0.205521 | -388.301421 | -388.29152 | -388.290576 | -388.337634 | 35.792 | CCCOC1CCC=C1 | CCCOC1C=CCC1 | false | CCCCC1CCCC1 | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
133,869 | 3.09994 | 1.9658 | 1.89316 | 1.447 | 77.78 | -0.2476 | 0.0811 | 0.3287 | 849.7933 | 0.163634 | -385.814978 | -385.809206 | -385.808262 | -385.844608 | 26.226 | C1C2C3CC4CC2C13O4 | C1C2CC3C4CC3(O2)C14 | false | C1C2CC3C4CC3(C2)C14 | C1C2CC3C4CC3(O2)C14 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
85,819 | 2.31601 | 1.24982 | 1.14642 | 4.5034 | 83.79 | -0.2297 | 0.0259 | 0.2556 | 1,240.0859 | 0.180837 | -383.272587 | -383.262617 | -383.261673 | -383.30693 | 37.022 | CC1CC(C)(C#N)N1C | CC1CC(C)(C#N)N1C | true | CCC1(C)CC(C)C1C | C1CNC1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
32,896 | 5.485 | 0.7432 | 0.69425 | 4.0205 | 79.48 | -0.2162 | 0.0309 | 0.2471 | 1,638.6413 | 0.160078 | -419.242248 | -419.232816 | -419.231871 | -419.277684 | 33.236 | CN1C=NC(CCO)=C1 | Cn1cnc(CCO)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
50,409 | 2.29394 | 1.70452 | 1.09501 | 2.3217 | 78.63 | -0.2377 | -0.0286 | 0.2091 | 1,102.2513 | 0.147995 | -401.939525 | -401.931376 | -401.930432 | -401.973376 | 30.568 | O=CC1CC=CC11CN1 | O=CC1CC=CC12CN2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CN2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
113,095 | 2.33888 | 1.35504 | 0.97856 | 1.9727 | 73.57 | -0.25 | 0.0001 | 0.2501 | 1,245.8742 | 0.158467 | -460.154815 | -460.145689 | -460.144745 | -460.189329 | 33.185 | COC1OC(CO)C=C1 | COC1C=CC(CO)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 130.143 | 31.8958 | -0.0938 | 3 | 1 |
127,905 | 6.92108 | 0.90875 | 0.80736 | 3.5003 | 76.95 | -0.2218 | -0.0488 | 0.1731 | 1,352.2314 | 0.099266 | -432.816515 | -432.807787 | -432.806842 | -432.850898 | 30.6 | CN=C1NC(=NO1)C#C | C#Cc1noc(=NC)[nH]1 | false | CCC1CCC(CC)C1 | N=c1[nH]cno1 | 123.115 | 30.2757 | -0.4855 | 3 | 1 |
49,652 | 4.44279 | 1.3484 | 1.27478 | 2.393 | 69.02 | -0.2462 | 0.0081 | 0.2544 | 981.8688 | 0.126128 | -437.849516 | -437.843023 | -437.842079 | -437.880642 | 25.833 | O=CN1C2CC3OC2C13 | O=CN1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2NC3C1OC23 | 125.127 | 28.757 | -0.6333 | 2 | 0 |
116,670 | 2.36401 | 0.96883 | 0.79334 | 3.0889 | 78.19 | -0.2508 | 0.0095 | 0.2603 | 1,499.64 | 0.143996 | -439.031657 | -439.021045 | -439.020101 | -439.068463 | 36.384 | COC=NC(CO)C#C | C#CC(CO)N=COC | false | CCCCC(CC)CC | 127.143 | 35.2078 | -0.3448 | 3 | 1 | |
121,461 | 3.51116 | 0.83145 | 0.70066 | 3.507 | 76.7 | -0.2373 | 0.0144 | 0.2517 | 1,593.7841 | 0.158589 | -456.319284 | -456.309437 | -456.308493 | -456.355501 | 34.738 | OCCN=C1NCC1O | OCCN=C1NCC1O | true | CCCCC1CCC1C | N=C1CCN1 | 130.147 | 33.3973 | -1.6587 | 3 | 3 |
35,425 | 3.67635 | 1.17187 | 1.06919 | 0.8624 | 87.71 | -0.2542 | 0.0581 | 0.3123 | 1,205.1717 | 0.185059 | -349.923263 | -349.915434 | -349.91449 | -349.95532 | 32.237 | C#CC1CC2CC(C2)C1 | C#CC1CC2CC(C1)C2 | false | CCC1CC2CC(C1)C2 | C1CC2CC(C1)C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
124,872 | 3.68673 | 1.24626 | 1.23881 | 5.1231 | 69.51 | -0.3051 | -0.0435 | 0.2616 | 1,066.8782 | 0.12429 | -430.185743 | -430.177929 | -430.176985 | -430.219422 | 28.432 | CC1(CC1)N1N=NN=N1 | CC1(n2nnnn2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC1n1nnnn1 | 125.135 | 28.494 | -0.4229 | 5 | 0 |
43,319 | 2.72493 | 1.71907 | 1.21712 | 5.4677 | 69.33 | -0.2634 | -0.0852 | 0.1781 | 967.9954 | 0.090336 | -415.610094 | -415.603013 | -415.602068 | -415.641743 | 26.562 | O=C1C=CC2NC12C#N | N#CC12NC1C=CC2=O | false | CCC12CC1CCC2C | O=C1C=CC2NC12 | 120.111 | 29.4147 | -0.64052 | 3 | 1 |
101,303 | 2.53633 | 0.97961 | 0.94351 | 2.9428 | 80.26 | -0.259 | -0.0427 | 0.2164 | 1,418.1842 | 0.179208 | -424.219656 | -424.209292 | -424.208348 | -424.255749 | 36.657 | CCC(C)C1OC1C=O | CCC(C)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
14,079 | 3.93671 | 1.62878 | 1.35847 | 3.0329 | 63.62 | -0.2692 | 0.0028 | 0.272 | 925.6372 | 0.117892 | -399.774251 | -399.766782 | -399.765838 | -399.806052 | 27.296 | CC1OC11COC1=N | CC1OC12COC2=N | false | CC1CCC12CC2C | N=C1OCC12CO2 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
36,851 | 4.06227 | 0.96841 | 0.88052 | 1.7506 | 83.11 | -0.2443 | 0.0889 | 0.3331 | 1,384.5305 | 0.182714 | -387.039006 | -387.030486 | -387.029542 | -387.072993 | 32.513 | C(C1CO1)C12CC1CC2 | C1OC1CC12CCC1C2 | false | C1CC1CC12CCC1C2 | C1OC1CC12CCC1C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
30,235 | 3.71977 | 1.32927 | 1.04524 | 3.8859 | 64.39 | -0.2209 | 0.0043 | 0.2252 | 1,070.404 | 0.101887 | -473.824644 | -473.817361 | -473.816417 | -473.856841 | 27.135 | OC1CN2C1=COC2=O | O=c1occ2n1CC2O | false | CC1CC2C(C)CCC12 | O=c1occ2n1CC2 | 127.099 | 27.9278 | -0.5117 | 4 | 1 |
57,635 | 3.3019 | 0.96912 | 0.92641 | 4.4991 | 75.86 | -0.254 | 0.0322 | 0.2863 | 1,331.5843 | 0.158107 | -419.189917 | -419.18017 | -419.179226 | -419.224743 | 35.6 | CC(N)(CC1CO1)C#N | CC(N)(C#N)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 126.159 | 32.5624 | 0.01628 | 3 | 1 |
5,411 | 5.1463 | 1.58507 | 1.22104 | 1.8841 | 65.9 | -0.2425 | -0.0454 | 0.1971 | 927.8068 | 0.109097 | -378.759993 | -378.753047 | -378.752103 | -378.791808 | 24.897 | OCC1=CN=CC=N1 | OCc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 110.116 | 27.9548 | -0.0311 | 3 | 1 |
122,312 | 4.9251 | 0.70645 | 0.68 | 1.8381 | 83.78 | -0.249 | 0.0825 | 0.3316 | 1,744.522 | 0.193994 | -404.297532 | -404.287985 | -404.287041 | -404.33288 | 34.79 | COCCC12CCC1N2 | COCCC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
78,190 | 2.18812 | 1.64923 | 1.4481 | 3.658 | 72.39 | -0.2524 | 0.0034 | 0.2558 | 1,001.8181 | 0.135841 | -417.963915 | -417.955455 | -417.954511 | -417.996712 | 31.742 | CC1C2C(O)C(C#N)N12 | CC1C2C(O)C(C#N)N12 | true | CCC1C(C)C2C(C)C12 | C1CN2CC12 | 124.143 | 30.4968 | -0.67422 | 3 | 1 |
128,202 | 5.85908 | 0.89277 | 0.78027 | 4.7914 | 72.94 | -0.2216 | -0.0582 | 0.1635 | 1,393.4014 | 0.112158 | -453.945477 | -453.936936 | -453.935991 | -453.979227 | 29.925 | CNC1=CC(C=O)=NO1 | CNc1cc(C=O)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
39,334 | 2.68261 | 1.89807 | 1.3916 | 0.8119 | 74.08 | -0.2367 | 0.0828 | 0.3196 | 970.7206 | 0.16172 | -423.018586 | -423.011342 | -423.010398 | -423.050448 | 28.769 | C1C2COC3CCOC123 | C1CC2OCC3CC32O1 | false | C1CC2CCC3CC23C1 | C1CC2OCC3CC32O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
20,184 | 3.32242 | 2.58423 | 1.98714 | 1.44 | 70.24 | -0.2339 | 0.0888 | 0.3227 | 751.1113 | 0.157439 | -347.775915 | -347.769914 | -347.76897 | -347.805626 | 25.093 | C1C2C3COCC1C23 | C1OCC2C3CC1C23 | false | C1CC2CC3C(C1)C23 | C1OCC2C3CC1C23 | 110.156 | 29.396 | 0.8987 | 1 | 0 |
25,198 | 2.64022 | 1.73469 | 1.0932 | 2.9527 | 81.86 | -0.2313 | -0.0615 | 0.1698 | 1,047.1519 | 0.115873 | -412.997707 | -412.990282 | -412.989337 | -413.030421 | 27.892 | N=C1NC=NC=CC1=N | N=c1ccnc[nH]c1=N | false | CC1CCCCCC1C | N=c1ccnc[nH]c1=N | 122.131 | 30.2971 | -0.63136 | 3 | 3 |
123,335 | 4.24887 | 1.103 | 1.00541 | 2.7256 | 70.39 | -0.2588 | -0.0978 | 0.161 | 1,147.0874 | 0.088414 | -411.726001 | -411.718271 | -411.717327 | -411.760008 | 27.237 | C#CCC1=NC=NN=N1 | C#CCc1ncnnn1 | false | CCCC1CCCCC1 | c1ncnnn1 | 120.115 | 30.159 | -0.5577 | 4 | 0 |
42,664 | 2.50501 | 1.92284 | 1.74688 | 2.9702 | 70.28 | -0.2243 | -0.0159 | 0.2084 | 881.5721 | 0.139099 | -421.845485 | -421.83892 | -421.837976 | -421.876413 | 26.665 | O=C1C2C3CCC1OC23 | O=C1C2CCC3C(O2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2CCC3C(O2)C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
76,098 | 2.50131 | 1.25252 | 1.02957 | 3.5069 | 73.88 | -0.2536 | 0.0068 | 0.2604 | 1,198.8307 | 0.134754 | -417.955418 | -417.946535 | -417.945591 | -417.989658 | 31.676 | CN1C(C#N)C1C1CO1 | CN1C(C#N)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1NC1C1CO1 | 124.143 | 30.692 | -0.40862 | 3 | 0 |
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