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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,020 | 4.0509 | 1.22835 | 1.17234 | 2.7179 | 72.38 | -0.242 | 0.0724 | 0.3144 | 1,118.6554 | 0.163983 | -365.019367 | -365.010699 | -365.009755 | -365.052663 | 31.962 | CC1(C)NC1C1CO1 | CC1(C)NC1C1CO1 | true | CC1(C)CC1C1CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
121,364 | 2.46548 | 1.18008 | 0.93845 | 1.3391 | 75.04 | -0.2544 | 0.0877 | 0.3421 | 1,348.6889 | 0.182312 | -461.370613 | -461.361019 | -461.360075 | -461.405921 | 34.771 | CCOC1OCCC1O | CCOC1OCCC1O | true | CCCC1CCCC1C | C1CCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
68,920 | 2.24307 | 1.69981 | 1.20159 | 1.333 | 85.33 | -0.2414 | 0.0847 | 0.3261 | 1,149.2107 | 0.206576 | -388.293827 | -388.284835 | -388.28389 | -388.326789 | 35.666 | CC12CC1(C)COCC2 | CC12CCOCC1(C)C2 | false | CC12CCCCC1(C)C2 | C1CC2CC2CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
52,251 | 4.36422 | 0.86168 | 0.85667 | 3.1345 | 76.47 | -0.2294 | 0.0341 | 0.2635 | 1,401.4251 | 0.160496 | -419.182908 | -419.174248 | -419.173303 | -419.217517 | 31.767 | O=CNCC1CC2NC12 | O=CNCC1CC2NC12 | true | CCCCC1CC2CC12 | C1CC2NC12 | 126.159 | 32.8854 | -0.9073 | 2 | 2 |
92,334 | 2.01562 | 1.8511 | 1.2258 | 1.6305 | 84.51 | -0.2377 | 0.0746 | 0.3123 | 1,140.31 | 0.20738 | -388.299723 | -388.291099 | -388.290155 | -388.332484 | 34.365 | CC1OC2CCC(C)C12 | CC1CCC2OC(C)C12 | false | CC1CCC2CC(C)C12 | C1CC2COC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
101,694 | 2.48925 | 0.94251 | 0.85549 | 1.6791 | 89.09 | -0.2587 | 0.0817 | 0.3404 | 1,559.6306 | 0.226337 | -389.487008 | -389.475946 | -389.475002 | -389.523666 | 40.783 | CCC(C)CC1(C)CO1 | CCC(C)CC1(C)CO1 | true | CCC(C)CC1(C)CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
60,058 | 2.90824 | 0.92682 | 0.89504 | 2.0071 | 88.24 | -0.2418 | 0.0644 | 0.3061 | 1,499.0233 | 0.227269 | -389.480721 | -389.470154 | -389.46921 | -389.516242 | 39.544 | CC(C)CC1(C)COC1 | CC(C)CC1(C)COC1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
5,161 | 7.60172 | 1.26826 | 1.113 | 2.997 | 63.53 | -0.2204 | 0.0022 | 0.2226 | 1,003.8999 | 0.095972 | -398.6149 | -398.608018 | -398.607074 | -398.646971 | 24.489 | N=COC1=CC=CO1 | N=COc1ccco1 | false | CCCC1CCCC1 | c1ccoc1 | 111.1 | 28.1197 | 1.26547 | 3 | 1 |
33,930 | 3.5602 | 1.34018 | 1.13395 | 4.4078 | 74.74 | -0.2627 | -0.0252 | 0.2375 | 1,069.8831 | 0.125654 | -400.757351 | -400.749932 | -400.748988 | -400.789144 | 28.673 | N#CC12CCC=CC1O2 | N#CC12CCC=CC1O2 | true | CCC12CCCCC1C2 | C1=CC2OC2CC1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
101,337 | 2.44489 | 1.02228 | 0.81114 | 1.213 | 90.29 | -0.2454 | 0.081 | 0.3264 | 1,569.9889 | 0.226759 | -389.475495 | -389.464293 | -389.463349 | -389.512569 | 40.446 | CCC1CC1C(C)OC | CCC1CC1C(C)OC | true | CCC(C)C1CC1CC | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
78,938 | 3.28083 | 1.62977 | 1.389 | 1.3464 | 81.72 | -0.214 | 0.085 | 0.299 | 1,018.0528 | 0.171453 | -365.928879 | -365.921306 | -365.920362 | -365.96036 | 30.956 | CC1C2C3C4C2N1C34C | CC1C2C3C4C2C4(C)N13 | false | CC1C2C3C1C1(C)C2C31 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
44,183 | 5.38207 | 1.03229 | 0.9417 | 3.5333 | 72.53 | -0.2424 | -0.0435 | 0.1989 | 1,196.5726 | 0.110697 | -420.561595 | -420.553743 | -420.552799 | -420.594448 | 29.315 | O=C1CC2C(OC12)C#C | C#CC1OC2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2COC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
99,492 | 1.84908 | 1.33688 | 0.9846 | 2.8875 | 75.98 | -0.2389 | 0.0105 | 0.2495 | 1,304.3994 | 0.144314 | -439.063428 | -439.052789 | -439.051845 | -439.099914 | 36.508 | CNC(=O)C(OC)C#C | C#CC(OC)C(=O)NC | false | CCC(C)C(CC)CC | 127.143 | 33.6967 | -0.6194 | 2 | 1 | |
113,048 | 5.24482 | 0.74082 | 0.69727 | 5.2781 | 78.12 | -0.2355 | 0.022 | 0.2575 | 1,617.9742 | 0.158079 | -419.174619 | -419.165174 | -419.16423 | -419.209856 | 33.213 | COC1CN(CC#N)C1 | COC1CN(CC#N)C1 | true | CCCC1CC(CC)C1 | C1CNC1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
116,160 | 3.07885 | 0.97346 | 0.78559 | 1.2336 | 89.75 | -0.2418 | 0.0875 | 0.3293 | 1,563.9678 | 0.229703 | -389.519439 | -389.509651 | -389.508707 | -389.553841 | 37.698 | CCC1CCOC(C)C1 | CCC1CCOC(C)C1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
57,135 | 2.88208 | 0.88665 | 0.73348 | 5.3525 | 82.53 | -0.2791 | -0.0418 | 0.2373 | 1,506.6639 | 0.122907 | -400.713346 | -400.704195 | -400.70325 | -400.748217 | 32.064 | CC(C#CC#N)C1CO1 | CC(C#CC#N)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
80,903 | 2.04589 | 1.72014 | 1.4701 | 1.7476 | 75.62 | -0.2382 | 0.0601 | 0.2984 | 1,045.8667 | 0.169612 | -440.223953 | -440.214952 | -440.214008 | -440.256671 | 35.724 | CC1(O)C2NC1(C)C2O | CC1(O)C2NC1(C)C2O | true | CC1C2CC1(C)C2(C)C | C1C2CC1N2 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
124,012 | 3.76507 | 1.59587 | 1.1341 | 3.6243 | 75.54 | -0.2072 | -0.0205 | 0.1867 | 1,002.9408 | 0.116168 | -416.812529 | -416.80589 | -416.804946 | -416.843614 | 26.151 | C1NC2=NOC=C2C=C1 | C1=Cc2conc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2conc2NC1 | 122.127 | 34.0267 | 1.1133 | 3 | 1 |
69,696 | 3.14163 | 1.23266 | 1.16485 | 3.8893 | 72.82 | -0.2166 | -0.0279 | 0.1887 | 1,105.2699 | 0.134011 | -421.743001 | -421.734989 | -421.734045 | -421.776046 | 31.001 | OC12CC1C1C(C=O)C21 | O=CC1C2C3CC3(O)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
33,228 | 5.13114 | 0.64387 | 0.61759 | 1.7856 | 89.65 | -0.1985 | 0.0517 | 0.2502 | 1,892.9543 | 0.195333 | -367.260395 | -367.250791 | -367.249847 | -367.29606 | 35.466 | CCCCC1=CNC=C1 | CCCCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 123.199 | 39.4047 | 2.3573 | 0 | 1 |
92,878 | 2.6857 | 1.42861 | 1.12778 | 5.8709 | 82.85 | -0.2133 | -0.0455 | 0.1678 | 1,124.6038 | 0.149553 | -401.97865 | -401.970415 | -401.969471 | -402.011517 | 31.615 | CC1NC=CC(=O)C=C1 | CC1C=CC(=O)C=CN1 | false | CC1CCCC(C)CC1 | O=C1C=CCNC=C1 | 123.155 | 35.8847 | 0.6171 | 2 | 1 |
40,957 | 3.12891 | 1.27394 | 1.13864 | 1.2524 | 85.04 | -0.2423 | 0.0808 | 0.3231 | 1,199.6309 | 0.208549 | -388.294283 | -388.286124 | -388.28518 | -388.326786 | 32.958 | C1CC2(C1)CCCOC2 | C1COCC2(C1)CCC2 | false | C1CCC2(CC1)CCC2 | C1COCC2(C1)CCC2 | 126.199 | 36.337 | 1.9671 | 1 | 0 |
101,466 | 4.14116 | 0.94486 | 0.91741 | 2.4419 | 68.08 | -0.2536 | 0.0042 | 0.2577 | 1,301.6947 | 0.148757 | -476.226264 | -476.217666 | -476.216721 | -476.260103 | 31.563 | OCC(O)C1COC=N1 | OCC(O)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 131.131 | 31.3246 | -1.2333 | 4 | 2 |
45,914 | 3.03838 | 1.464 | 1.00236 | 2.3202 | 71.82 | -0.2503 | -0.0488 | 0.2015 | 1,105.1139 | 0.116084 | -450.183943 | -450.176248 | -450.175303 | -450.216678 | 28.727 | N=C1CNC(=O)C(=N)N1 | N=C1CNC(=O)C(=N)N1 | true | CC1CCC(C)C(C)C1 | N=C1CNC(=O)C(=N)N1 | 126.119 | 31.5988 | -1.33966 | 3 | 4 |
93,203 | 2.9005 | 1.35326 | 0.95439 | 5.1795 | 67.73 | -0.2593 | -0.0673 | 0.192 | 1,164.2549 | 0.124135 | -475.038391 | -475.030115 | -475.029171 | -475.072027 | 30.557 | OC1COC(=N)C(=O)C1 | N=C1OCC(O)CC1=O | false | CC1CCC(C)C(C)C1 | N=C1OCCCC1=O | 129.115 | 29.3095 | -0.68603 | 4 | 2 |
43,545 | 2.5496 | 1.46969 | 1.08334 | 2.3637 | 73.03 | -0.252 | 0.0092 | 0.2612 | 1,097.5361 | 0.111785 | -416.75843 | -416.750047 | -416.749103 | -416.791744 | 30.826 | O=C1NC(C#C)C11CN1 | C#CC1NC(=O)C12CN2 | false | CCC1CC(C)C12CC2 | O=C1NCC12CN2 | 122.127 | 31.4974 | -1.54 | 2 | 2 |
62,036 | 4.0587 | 0.65853 | 0.6141 | 4.8867 | 80.32 | -0.2752 | 0.0361 | 0.3112 | 1,811.03 | 0.169565 | -403.146723 | -403.136774 | -403.13583 | -403.18297 | 35.045 | CC(CCC1CO1)C#N | CC(C#N)CCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
67,305 | 3.21797 | 1.59715 | 1.32376 | 1.6456 | 68.56 | -0.2327 | 0.0714 | 0.3041 | 965.7017 | 0.123653 | -437.746478 | -437.739343 | -437.738399 | -437.777733 | 28.747 | OC12C3OC1C3C21NC1 | OC12C3OC1C3C21CN1 | false | CC12C3CC1C3C21CC1 | C1NC12C1C3OC1C32 | 125.127 | 27.8345 | -1.5297 | 3 | 2 |
48,950 | 3.82684 | 1.3939 | 1.34628 | 1.7547 | 64.91 | -0.2506 | -0.027 | 0.2236 | 954.7144 | 0.113814 | -457.757126 | -457.750611 | -457.749666 | -457.788291 | 25.532 | O=CC12CC3OC1C2O3 | O=CC12CC3OC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2OC3C1C3O2 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
32,683 | 3.72659 | 1.25474 | 0.9927 | 1.2129 | 80.65 | -0.2042 | 0.0414 | 0.2455 | 1,195.3393 | 0.148945 | -401.935322 | -401.927284 | -401.92634 | -401.968481 | 29.838 | COC1CN2C=CC=C12 | COC1Cn2cccc21 | false | CCC1CC2CCCC12 | c1cc2n(c1)CC2 | 123.155 | 34.182 | 1.1892 | 2 | 0 |
18,633 | 3.28438 | 2.09766 | 1.83151 | 2.9364 | 61.95 | -0.2544 | 0.0144 | 0.2688 | 776.9025 | 0.120479 | -399.796285 | -399.789569 | -399.788625 | -399.827067 | 25.918 | OC1C2COC(=N)C12 | N=C1OCC2C(O)C12 | false | CC1CCC2C(C)C12 | N=C1OCC2CC12 | 113.116 | 26.6655 | -0.39923 | 3 | 2 |
114,569 | 2.61848 | 1.20243 | 0.96016 | 4.7235 | 80.8 | -0.2589 | -0.002 | 0.2569 | 1,285.4715 | 0.159591 | -382.043468 | -382.034722 | -382.033777 | -382.077111 | 32.616 | CCC1CN2CC12C#N | CCC1CN2CC12C#N | true | CCC1CC2CC12CC | C1CN2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
14,349 | 4.36463 | 1.55202 | 1.3343 | 1.8545 | 73.96 | -0.2408 | 0.0792 | 0.32 | 991.3809 | 0.179117 | -349.004829 | -348.99744 | -348.996496 | -349.036598 | 28.735 | CC1CC2COC2C1 | CC1CC2COC2C1 | true | CC1CC2CCC2C1 | C1CC2COC2C1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
8,363 | 5.19079 | 1.18959 | 1.16304 | 1.0035 | 76.77 | -0.2521 | 0.0892 | 0.3412 | 1,134.1526 | 0.177398 | -348.943645 | -348.935674 | -348.93473 | -348.976488 | 29.787 | COCC12CC(C1)C2 | COCC12CC(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CC1C2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
72,004 | 2.66142 | 1.6296 | 1.17459 | 3.2244 | 77.95 | -0.2342 | -0.0252 | 0.209 | 1,065.1952 | 0.147293 | -401.88531 | -401.877371 | -401.876427 | -401.917655 | 30.5 | CC12CN3CC1(C=O)C23 | CC12CN3CC1(C=O)C32 | false | CCC12CC3CC1(C)C32 | C1C2C3CN1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
32,233 | 2.54136 | 1.55551 | 0.97814 | 4.1954 | 83.5 | -0.2127 | -0.0233 | 0.1894 | 1,195.1321 | 0.149366 | -398.185511 | -398.176968 | -398.176024 | -398.218547 | 31.782 | CNC1=CN=CN=C1C | CNc1cncnc1C | false | CCC1CCCCC1C | c1cncnc1 | 123.159 | 36.3157 | 0.82672 | 3 | 1 |
92,348 | 2.8852 | 1.54028 | 1.37006 | 2.2132 | 77 | -0.2478 | 0.0805 | 0.3283 | 1,052.4045 | 0.185652 | -424.253394 | -424.24587 | -424.244926 | -424.284992 | 30.852 | CC1CC2COC(C2)O1 | CC1CC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | C1CC2COC(C2)O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
109,996 | 1.89884 | 1.38078 | 0.85834 | 4.3271 | 84.85 | -0.2377 | 0.0257 | 0.2634 | 1,403.8995 | 0.193404 | -404.370879 | -404.360824 | -404.35988 | -404.406424 | 36.215 | CCC1C(C)CN1C=O | CCC1C(C)CN1C=O | true | CCC1CC(C)C1CC | C1CNC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
33,971 | 2.35767 | 1.7743 | 1.21764 | 2.5064 | 76.69 | -0.2376 | 0.0118 | 0.2494 | 1,031.4983 | 0.122664 | -400.637201 | -400.629356 | -400.628412 | -400.669425 | 30.448 | C#CC12CN1CC21CO1 | C#CC12CN1CC21CO1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CO1 | 121.139 | 31.82 | -0.5434 | 2 | 0 |
58,027 | 1.78329 | 1.53803 | 0.9731 | 5.3364 | 73.24 | -0.2639 | -0.0336 | 0.2303 | 1,256.0654 | 0.143936 | -439.117717 | -439.107278 | -439.106334 | -439.15366 | 36.574 | CC(O)C(C#N)C(C)=O | CC(=O)C(C#N)C(C)O | false | CCC(C(C)C)C(C)C | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
51,656 | 3.73162 | 1.07803 | 1.04397 | 4.1759 | 68.73 | -0.2594 | 0.0042 | 0.2636 | 1,190.125 | 0.136235 | -458.977729 | -458.969933 | -458.968988 | -459.010848 | 28.987 | O=COC1CC2CC2O1 | O=COC1CC2CC2O1 | true | CCCC1CC2CC2C1 | C1CC2CC2O1 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
115,001 | 2.44991 | 1.36371 | 1.11082 | 0.3475 | 74.71 | -0.2498 | 0.0179 | 0.2676 | 1,182.505 | 0.170363 | -440.303081 | -440.29377 | -440.292826 | -440.337623 | 34.9 | CC1(C)N=COC1CO | CC1(C)N=COC1CO | true | CCC1CCCC1(C)C | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
24,227 | 4.02774 | 1.54452 | 1.21751 | 2.5436 | 78.52 | -0.1921 | 0.0399 | 0.232 | 1,000.6327 | 0.140221 | -380.873922 | -380.867355 | -380.866411 | -380.904599 | 27.164 | C1C2N1CC1=C2C=CN1 | c1cc2c([nH]1)CN1CC21 | false | C1CC2CC3CC3C2C1 | c1cc2c([nH]1)CN1CC21 | 120.155 | 33.9437 | 0.885 | 1 | 1 |
101,296 | 2.18862 | 1.2409 | 0.90782 | 4.1722 | 77.02 | -0.244 | 0.0078 | 0.2518 | 1,333.0071 | 0.169184 | -440.274242 | -440.264284 | -440.26334 | -440.309531 | 35.697 | CC(CO)C1CN1C=O | CC(CO)C1CN1C=O | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 32.8078 | -0.5446 | 2 | 1 |
51,660 | 3.36232 | 1.23274 | 1.05285 | 4.0182 | 73.8 | -0.2455 | 0.0267 | 0.2722 | 1,168.496 | 0.147832 | -439.036657 | -439.02844 | -439.027495 | -439.071326 | 29.784 | N=COC1CC2COC12 | N=COC1CC2COC21 | false | CCCC1CC2CCC12 | C1CC2OCC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
52,928 | 5.88849 | 0.74924 | 0.74872 | 1.4143 | 87.91 | -0.2362 | 0.0528 | 0.2889 | 1,587.4197 | 0.158011 | -385.823913 | -385.814692 | -385.813747 | -385.861035 | 34.112 | CC#CC12CC(O)(C1)C2 | CC#CC12CC(O)(C1)C2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
1,616 | 3.94656 | 1.83105 | 1.59806 | 2.8133 | 64.35 | -0.2685 | 0.0274 | 0.296 | 848.8007 | 0.148083 | -305.91553 | -305.907073 | -305.906129 | -305.94784 | 30.342 | CC(C)C(N)C#N | CC(C)C(N)C#N | true | CCC(C)C(C)C | 98.149 | 28.4264 | 0.49328 | 2 | 1 | |
12,156 | 3.5771 | 1.57417 | 1.21956 | 3.9422 | 59.21 | -0.2974 | -0.0194 | 0.278 | 948.23 | 0.094979 | -398.635094 | -398.627659 | -398.626715 | -398.667217 | 26.012 | CC1C(OC1=O)C#N | CC1C(=O)OC1C#N | false | CCC1CC(C)C1C | O=C1CCO1 | 111.1 | 24.657 | 0.07148 | 3 | 0 |
84,391 | 2.16323 | 1.76004 | 1.14143 | 0.9417 | 74.32 | -0.2627 | 0.0015 | 0.2641 | 1,073.2071 | 0.134887 | -421.793007 | -421.784384 | -421.78344 | -421.826036 | 33.283 | OC1C=CC(O)C1C#C | C#CC1C(O)C=CC1O | false | CCC1C(C)CCC1C | C1=CCCC1 | 124.139 | 33.4766 | -0.4726 | 2 | 2 |
18,110 | 3.57308 | 2.3414 | 1.78315 | 1.7059 | 66.68 | -0.246 | 0.0247 | 0.2707 | 776.0616 | 0.146251 | -363.900523 | -363.894355 | -363.89341 | -363.93087 | 24.436 | C1CC2OC=NC2C1 | C1=NC2CCCC2O1 | false | C1CC2CCCC2C1 | C1=NC2CCCC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
12,922 | 3.30044 | 1.53564 | 1.28807 | 1.2496 | 74.83 | -0.2419 | 0.0821 | 0.324 | 1,045.5245 | 0.176585 | -348.975678 | -348.967206 | -348.966262 | -349.008482 | 32.254 | CCC1C2CCC12O | CCC1C2CCC12O | true | CCC1C2CCC12C | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
133,103 | 2.77645 | 1.41518 | 1.01006 | 2.3553 | 77.57 | -0.2538 | -0.0264 | 0.2274 | 1,164.3369 | 0.136927 | -426.040653 | -426.032723 | -426.031779 | -426.073552 | 29.714 | CCC1=CC=NC=C1F | CCc1ccncc1F | false | CCC1CCCCC1C | c1ccncc1 | 125.146 | 33.573 | 1.7831 | 1 | 0 |
26,991 | 2.95248 | 1.24698 | 0.95611 | 0.6625 | 80.39 | -0.2136 | 0.0202 | 0.2338 | 1,227.7201 | 0.134571 | -384.689881 | -384.680949 | -384.680004 | -384.724526 | 32.509 | CC1=C(CC#C)OC=C1 | C#CCc1occc1C | false | CCCC1CCCC1C | c1ccoc1 | 120.151 | 35.982 | 1.76372 | 1 | 0 |
34,645 | 3.50581 | 1.20426 | 0.97156 | 1.9822 | 80.77 | -0.2361 | -0.0413 | 0.1948 | 1,183.7988 | 0.124449 | -400.713223 | -400.705047 | -400.704103 | -400.746321 | 30.4 | C#CC1=CCOC=NC1 | C#CC1=CCOC=NC1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 121.139 | 36.227 | 0.6045 | 2 | 0 |
34,155 | 2.93707 | 1.68459 | 1.36876 | 4.3461 | 66.22 | -0.2654 | -0.0155 | 0.2499 | 924.2985 | 0.101797 | -436.620931 | -436.614403 | -436.613459 | -436.651967 | 25.503 | N#CC12OC3C1COC23 | N#CC12OC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3OC2C13 | 123.111 | 26.447 | -0.32382 | 3 | 0 |
10,565 | 2.84527 | 1.4349 | 1.08394 | 2.547 | 68.94 | -0.2532 | -0.0204 | 0.2328 | 1,113.6865 | 0.152266 | -384.936392 | -384.927601 | -384.926657 | -384.970026 | 31.663 | OCCC1(CC1)C=O | O=CC1(CCO)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
4,841 | 4.3199 | 1.49797 | 1.14667 | 1.1899 | 73.94 | -0.172 | 0.042 | 0.214 | 1,055.0073 | 0.142282 | -363.892526 | -363.884222 | -363.883277 | -363.925631 | 29.875 | CNC1=CC=C(C)O1 | CNc1ccc(C)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 111.144 | 32.9917 | 1.62972 | 2 | 1 |
40,269 | 2.85762 | 1.48209 | 1.11577 | 2.7712 | 77.55 | -0.245 | 0.0194 | 0.2645 | 1,120.1404 | 0.160005 | -422.997781 | -422.989779 | -422.988834 | -423.030757 | 30.768 | C1OC11COCC=CC1 | C1=CCC2(COC1)CO2 | false | C1CCCC2(CC1)CC2 | C1=CCC2(COC1)CO2 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
72,448 | 2.51584 | 2.19744 | 1.5783 | 2.4064 | 69.94 | -0.238 | 0.0756 | 0.3136 | 899.1186 | 0.149508 | -439.061174 | -439.054252 | -439.053307 | -439.092029 | 28.698 | CC12OCC(O1)C1NC21 | CC12OCC(O1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1OC2OC1C1NC21 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
21,347 | 5.7368 | 1.37641 | 1.31188 | 3.4886 | 60.16 | -0.2836 | -0.0277 | 0.2559 | 906.015 | 0.086345 | -373.709126 | -373.702566 | -373.701622 | -373.741142 | 22.559 | N#CCN1N=CC=N1 | N#CCn1nccn1 | false | CCCC1CCCC1 | c1cn[nH]n1 | 108.104 | 25.635 | -0.19832 | 4 | 0 |
32,852 | 6.22333 | 0.80543 | 0.72401 | 1.1491 | 77.25 | -0.1761 | 0.0459 | 0.222 | 1,567.1255 | 0.148666 | -435.299572 | -435.290365 | -435.289421 | -435.334076 | 33.609 | CCNC1=NC(N)=CO1 | CCNc1nc(N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.147 | 35.0791 | 0.6886 | 4 | 2 |
12,465 | 3.23348 | 1.84332 | 1.23917 | 3.7202 | 75.39 | -0.2368 | -0.0466 | 0.1902 | 978.39 | 0.155901 | -347.840318 | -347.832963 | -347.832019 | -347.872335 | 27.989 | O=C1CCCCC=C1 | O=C1C=CCCCC1 | false | CC1CCCCCC1 | O=C1C=CCCCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
98,131 | 2.99648 | 0.99929 | 0.75295 | 3.1275 | 67.4 | -0.2679 | -0.0659 | 0.202 | 1,437.5631 | 0.110747 | -491.13306 | -491.123357 | -491.122412 | -491.169355 | 32.09 | CNC(=O)C(=O)OC=N | CNC(=O)C(=O)OC=N | true | CCCC(C)C(C)CC | 130.103 | 28.9424 | -1.11733 | 4 | 2 | |
7,542 | 4.64606 | 1.02824 | 0.95344 | 1.1573 | 71.8 | -0.2568 | 0.0794 | 0.3362 | 1,287.3797 | 0.174081 | -386.125895 | -386.115996 | -386.115052 | -386.160915 | 34.997 | CC1OC1(C)CCO | CC1OC1(C)CCO | true | CCCC1(C)CC1C | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
81,396 | 2.95221 | 1.35472 | 1.15453 | 3.5688 | 79.47 | -0.2445 | 0.0291 | 0.2735 | 1,122.0804 | 0.161978 | -382.054086 | -382.046349 | -382.045405 | -382.086221 | 30.452 | CC1C2CN1CC2C#N | CC1C2CN1CC2C#N | true | CCC1CC2CC1C2C | C1CN2CC1C2 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
42,752 | 2.87678 | 1.28413 | 1.11848 | 3.028 | 78.04 | -0.2396 | 0.0112 | 0.2508 | 1,138.298 | 0.134789 | -384.62435 | -384.616107 | -384.615162 | -384.657657 | 31.242 | O=C1C2CC1(CC#C)C2 | C#CCC12CC(C1)C2=O | false | CCCC12CC(C1)C2C | O=C1C2CC1C2 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
61,334 | 6.70532 | 0.55812 | 0.52673 | 4.1762 | 80.31 | -0.2654 | -0.0606 | 0.2048 | 1,953.4737 | 0.10823 | -420.558816 | -420.548631 | -420.547686 | -420.595972 | 34.237 | OC(CC#CC=O)C#C | C#CC(O)CC#CC=O | false | CCCCCC(C)CC | 122.123 | 33.2968 | -0.4271 | 2 | 1 | |
81,070 | 2.76039 | 1.35401 | 1.10908 | 1.9494 | 86.06 | -0.2223 | 0.084 | 0.3063 | 1,203.7664 | 0.195235 | -367.122101 | -367.113614 | -367.112669 | -367.155375 | 33.448 | CC1N2CC1(C2)C1CC1 | CC1N2CC1(C1CC1)C2 | false | CC1C2CC1(C1CC1)C2 | C1CC1C12CN(C1)C2 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
47,758 | 2.03863 | 1.8147 | 1.3286 | 4.0623 | 66.91 | -0.2843 | -0.0182 | 0.2661 | 998.9534 | 0.113747 | -453.948368 | -453.940417 | -453.939473 | -453.981758 | 28.512 | N=C1OCCOC1C#N | N#CC1OCCOC1=N | false | CCC1CCCCC1C | N=C1COCCO1 | 126.115 | 29.0317 | -0.09735 | 4 | 1 |
81,702 | 2.60275 | 1.5013 | 1.26109 | 1.2002 | 84.7 | -0.2466 | 0.0828 | 0.3294 | 1,132.8767 | 0.208673 | -388.288837 | -388.280786 | -388.279841 | -388.320748 | 33.111 | CC1C2CC1COCC2 | CC1C2CCOCC1C2 | false | CC1C2CCCCC1C2 | C1CC2CC(CO1)C2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
49,510 | 3.20446 | 1.31634 | 1.15771 | 4.6058 | 71.17 | -0.2417 | -0.0276 | 0.2141 | 1,071.4861 | 0.125047 | -437.894465 | -437.887158 | -437.886214 | -437.926698 | 27.801 | O=CN1C2CC1C(=O)C2 | O=CN1C2CC(=O)C1C2 | false | CCC1C2CC(C)C1C2 | O=C1CC2CC1N2 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
102,387 | 1.69333 | 1.57449 | 1.09476 | 2.523 | 75.22 | -0.2809 | 0.0112 | 0.2921 | 1,231.1456 | 0.168022 | -440.284171 | -440.273353 | -440.272409 | -440.319937 | 38.231 | CCC(CO)(OC)C#N | CCC(C#N)(CO)OC | false | CCC(CC)(CC)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
242 | 8.55761 | 2.46723 | 1.93829 | 5.1423 | 49.82 | -0.2397 | -0.0114 | 0.2283 | 621.2041 | 0.095742 | -302.579654 | -302.57277 | -302.571825 | -302.610884 | 22.603 | CC(=O)NC=N | CC(=O)NC=N | true | CCCC(C)C | 86.094 | 22.6004 | -0.27043 | 2 | 2 | |
14,316 | 5.47341 | 1.6481 | 1.33686 | 4.8871 | 70 | -0.2245 | -0.0188 | 0.2058 | 878.8061 | 0.121288 | -362.664288 | -362.657995 | -362.657051 | -362.694675 | 24.726 | O=C1CC2CNC2=C1 | O=C1C=C2NCC2C1 | false | CC1CC2CCC2C1 | O=C1C=C2NCC2C1 | 109.128 | 29.1997 | 0.0625 | 2 | 1 |
4,929 | 4.794 | 1.50646 | 1.15728 | 2.8024 | 64.64 | -0.1744 | 0.0496 | 0.224 | 993.6537 | 0.120157 | -396.008312 | -396.000349 | -395.999405 | -396.04073 | 28.775 | COC1=CNC(N)=N1 | COc1c[nH]c(N)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 113.12 | 29.5521 | 0.0005 | 3 | 2 |
84,033 | 2.69012 | 1.40375 | 1.14966 | 2.201 | 77.87 | -0.2505 | 0.0763 | 0.3268 | 1,152.6856 | 0.185005 | -424.208359 | -424.200267 | -424.199323 | -424.240701 | 32.124 | CC1C2COCOCC12 | CC1C2COCOCC12 | true | CC1C2CCCCCC12 | C1OCC2CC2CO1 | 128.171 | 32.915 | 0.8728 | 2 | 0 |
108,205 | 3.07909 | 1.45328 | 1.325 | 1.4692 | 77.31 | -0.2368 | 0.0824 | 0.3191 | 1,074.7983 | 0.184522 | -424.236539 | -424.228514 | -424.22757 | -424.268898 | 31.806 | COC12CCC(CO1)C2 | COC12CCC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1CC2CC1CO2 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
9,417 | 6.28659 | 0.68648 | 0.64815 | 2.7163 | 75.55 | -0.2605 | 0.0706 | 0.3311 | 1,766.2465 | 0.197911 | -387.341528 | -387.330912 | -387.329967 | -387.377618 | 37.316 | CCC(O)CCCO | CCC(O)CCCO | true | CCCCC(C)CC | 118.176 | 32.6176 | 0.5298 | 2 | 2 | |
72,035 | 2.32879 | 1.96009 | 1.4915 | 1.4859 | 84.91 | -0.2283 | 0.0874 | 0.3157 | 1,020.1511 | 0.196174 | -367.230955 | -367.222896 | -367.221952 | -367.262828 | 32.971 | CC12CC3CN1C2(C)C3 | CC12CC3CN1C2(C)C3 | true | CC12CC3CC1C2(C)C3 | C1C2CC3C1N3C2 | 123.199 | 36.24 | 1.243 | 1 | 0 |
128,052 | 4.30932 | 1.07614 | 0.8659 | 11.0498 | 79.52 | -0.2256 | -0.0414 | 0.1842 | 1,281.0586 | 0.125391 | -430.244714 | -430.235725 | -430.234781 | -430.279118 | 31.276 | CNC(=[NH2+])C1=CN=N[N-]1 | CNC(=[NH2+])c1cnn[n-]1 | false | CCC(C)C1CCCC1 | c1c[n-]nn1 | 125.135 | 30.4461 | -2.8411 | 2 | 2 |
42,564 | 3.23778 | 1.57282 | 1.30566 | 3.4309 | 76.34 | -0.2312 | 0.009 | 0.2402 | 994.3483 | 0.136285 | -384.639135 | -384.632159 | -384.631214 | -384.670402 | 28.396 | O=C1C2C3C2C2(CC2)C13 | O=C1C2C3C1C1(CC1)C23 | false | CC1C2C3C1C1(CC1)C23 | O=C1C2C3C1C1(CC1)C23 | 120.151 | 30.634 | 0.8413 | 1 | 0 |
84,231 | 3.05819 | 1.50468 | 1.33749 | 0.8578 | 86.51 | -0.206 | -0.033 | 0.173 | 1,068.3546 | 0.170341 | -365.900986 | -365.892796 | -365.891852 | -365.933147 | 32.586 | CC1C=C2CN3C1C23C | CC1C=C2CN3C1C23C | true | CC1CC2CC3C1C23C | C1=C2CN3C(C1)C23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
87,491 | 2.92458 | 1.41799 | 1.15136 | 1.2002 | 76.45 | -0.2401 | 0.064 | 0.3041 | 1,118.5337 | 0.160062 | -419.100239 | -419.092204 | -419.09126 | -419.132532 | 31.922 | CC1NC11C2NC1C2O | CC1NC12C1NC2C1O | false | CC1C2CC1C21CC1C | C1C2NC1C21CN1 | 126.159 | 32.0472 | -1.5682 | 3 | 3 |
72,401 | 2.92452 | 1.44639 | 1.33604 | 1.4996 | 84.61 | -0.2335 | 0.0779 | 0.3114 | 1,114.7313 | 0.206996 | -388.32336 | -388.314853 | -388.313909 | -388.355535 | 34.865 | CC12CCC(C)(C1)OC2 | CC12CCC(C)(C1)OC2 | true | CC12CCC(C)(CC1)C2 | C1CC2CC1CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
81,314 | 2.41704 | 1.77569 | 1.64771 | 4.3743 | 60.37 | -0.2484 | -0.005 | 0.2433 | 893.3696 | 0.113489 | -494.904123 | -494.896908 | -494.895964 | -494.93576 | 27.504 | OC1C2COC(=O)C1O2 | O=C1OCC2OC1C2O | false | CC1CCC2CC1C2C | O=C1OCC2CC1O2 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
74,577 | 3.5151 | 1.2651 | 1.03696 | 3.7029 | 79.79 | -0.211 | 0.002 | 0.213 | 1,176.6762 | 0.14847 | -401.980562 | -401.972627 | -401.971683 | -402.013188 | 30.264 | CC1=CN2C(CC2=O)C1 | CC1=CN2C(=O)CC2C1 | false | CC1CC2CC(C)C2C1 | O=C1CC2CC=CN12 | 123.155 | 33.625 | 0.8948 | 1 | 0 |
91,306 | 2.49986 | 1.54293 | 1.12658 | 2.2757 | 78.73 | -0.2141 | 0.0216 | 0.2357 | 1,121.7831 | 0.146014 | -401.852683 | -401.84418 | -401.843236 | -401.885907 | 31.997 | CN1CC2OC(C#C)C12 | C#CC1OC2CN(C)C12 | false | CCC1CC2CC(C)C12 | C1OC2CNC12 | 123.155 | 33.912 | -0.299 | 2 | 0 |
34,794 | 2.49779 | 1.52045 | 1.11706 | 3.8334 | 68 | -0.2933 | -0.0333 | 0.26 | 1,042.4555 | 0.089112 | -415.551127 | -415.543821 | -415.542877 | -415.583212 | 27.07 | N#CC1C2CC1(O2)C#N | N#CC1C2CC1(C#N)O2 | false | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 120.111 | 26.937 | 0.19106 | 3 | 0 |
2,727 | 13.92568 | 0.83027 | 0.80335 | 0.136 | 66.22 | -0.2497 | 0.0864 | 0.3361 | 1,453.3778 | 0.169159 | -348.035847 | -348.026493 | -348.025549 | -348.070595 | 30.882 | CCOCCOC | CCOCCOC | true | CCCCCCC | 104.149 | 28.369 | 0.6693 | 2 | 0 | |
80,673 | 3.06195 | 1.18016 | 1.05649 | 1.3842 | 82.83 | -0.2256 | 0.075 | 0.3006 | 1,239.2527 | 0.183922 | -383.188708 | -383.180218 | -383.179274 | -383.222092 | 32.846 | CC1C2CC(C3CN3)N12 | CC1C2CC(C3CN3)N12 | true | CC1C2CC(C3CC3)C12 | C1NC1C1CC2CN21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
36,649 | 3.47018 | 1.14801 | 1.01205 | 3.0046 | 68.7 | -0.2512 | 0.001 | 0.2522 | 1,168.8444 | 0.123612 | -437.804592 | -437.796736 | -437.795792 | -437.838189 | 28.775 | N#CCOC1C2CC1O2 | N#CCOC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
5,422 | 3.32598 | 1.86729 | 1.20487 | 5.6823 | 71.77 | -0.2201 | -0.0238 | 0.1963 | 950.8882 | 0.119495 | -362.723781 | -362.716119 | -362.715175 | -362.757118 | 27.309 | CC1=C(C=O)C=CN1 | Cc1[nH]ccc1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 109.128 | 30.9172 | 1.13562 | 1 | 1 |
62,850 | 2.7342 | 1.58423 | 1.35634 | 3.8166 | 78.46 | -0.2339 | 0.0224 | 0.2563 | 1,039.7486 | 0.171798 | -403.163752 | -403.155485 | -403.154541 | -403.195966 | 33.13 | CC1(C)C2CC1C(=O)N2 | CC1(C)C2CC1C(=O)N2 | true | CC1CC2CC1C2(C)C | O=C1NC2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
54,800 | 2.48615 | 1.61618 | 1.10151 | 3.0627 | 70.1 | -0.2418 | -0.0315 | 0.2103 | 1,081.9061 | 0.122161 | -437.868166 | -437.859679 | -437.858735 | -437.902022 | 30.636 | CC(=O)C1C2NC2C1=O | CC(=O)C1C(=O)C2NC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2NC12 | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
85,215 | 2.50446 | 1.28455 | 0.92811 | 2.4712 | 72.43 | -0.2646 | 0.0005 | 0.2651 | 1,253.0245 | 0.13494 | -455.137415 | -455.128372 | -455.127428 | -455.172104 | 31.87 | CC1OC(=N)C1OC=N | CC1OC(=N)C1OC=N | true | CCCC1C(C)CC1C | N=C1CCO1 | 128.131 | 31.9304 | 0.37464 | 4 | 2 |
19,904 | 4.37113 | 1.44412 | 1.3052 | 0.2243 | 78.05 | -0.2032 | 0.0799 | 0.2831 | 1,034.9747 | 0.177795 | -311.788593 | -311.781025 | -311.780081 | -311.820617 | 30.02 | CCC1C2C3CC3C12 | CCC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
89,661 | 2.97018 | 1.26913 | 1.05568 | 1.5409 | 88.32 | -0.2167 | 0.0327 | 0.2494 | 1,220.082 | 0.169084 | -365.951078 | -365.941681 | -365.940737 | -365.984633 | 36.111 | CC1CC2(NC12C)C#C | C#CC12CC(C)C1(C)N2 | false | CCC12CC(C)C1(C)C2 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
14,315 | 5.25405 | 1.62699 | 1.33063 | 4.1397 | 72.99 | -0.2328 | -0.0378 | 0.195 | 905.8308 | 0.132097 | -346.616694 | -346.610217 | -346.609273 | -346.647311 | 25.493 | O=C1CC2CCC2=C1 | O=C1C=C2CCC2C1 | false | CC1CC2CCC2C1 | O=C1C=C2CCC2C1 | 108.14 | 30.431 | 1.2956 | 1 | 0 |
85,387 | 2.00958 | 1.77742 | 0.9746 | 3.3129 | 66.9 | -0.2721 | -0.0217 | 0.2504 | 1,155.6694 | 0.125242 | -475.119646 | -475.111648 | -475.110703 | -475.152446 | 29.742 | CC1CC(=O)NC(=O)O1 | CC1CC(=O)NC(=O)O1 | true | CC1CC(C)CC(C)C1 | O=C1CCOC(=O)N1 | 129.115 | 28.7027 | 0.0314 | 3 | 1 |
3,753 | 6.96095 | 2.15439 | 1.67999 | 0.3156 | 60.25 | -0.2452 | 0.0049 | 0.2501 | 740.5243 | 0.114649 | -320.773768 | -320.766719 | -320.765775 | -320.805975 | 23.628 | CN1N=CC(C)=N1 | Cc1cnn(C)n1 | false | CC1CCC(C)C1 | c1cn[nH]n1 | 97.121 | 25.74 | 0.12352 | 3 | 0 |
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