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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
113,396 | 2.99397 | 0.95494 | 0.8213 | 1.7877 | 68.03 | -0.2587 | 0.0549 | 0.3136 | 1,417.4285 | 0.157581 | -497.258397 | -497.248481 | -497.247537 | -497.293776 | 35.813 | OCC1OC1(CO)CO | OCC1OC1(CO)CO | true | CCC1CC1(CC)CC | C1CO1 | 134.131 | 28.8614 | -1.8991 | 4 | 3 |
6,218 | 3.18323 | 1.65198 | 1.49474 | 2.0301 | 69.99 | -0.2549 | 0.0735 | 0.3284 | 953.3183 | 0.176641 | -386.156035 | -386.147406 | -386.146461 | -386.188908 | 33.347 | CC1(O)CCC(O)C1 | CC1(O)CCC(O)C1 | true | CC1CCC(C)(C)C1 | C1CCCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
57,148 | 3.29915 | 0.79444 | 0.66602 | 1.8107 | 70.53 | -0.2751 | -0.0735 | 0.2016 | 1,571.2504 | 0.098291 | -473.824453 | -473.81491 | -473.813966 | -473.860348 | 32.615 | NC(=O)C(O)C#CC=O | NC(=O)C(O)C#CC=O | true | CCCCC(C)C(C)C | 127.099 | 29.0412 | -1.9651 | 3 | 2 | |
131,399 | 3.17306 | 1.40129 | 1.0515 | 2.6643 | 68.04 | -0.2278 | -0.0043 | 0.2235 | 1,096.7253 | 0.114681 | -450.090926 | -450.083272 | -450.082328 | -450.124211 | 28.233 | OC1=NNN=C1N1CC1 | Oc1n[nH]nc1N1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]nc1N1CC1 | 126.119 | 30.2605 | -0.6697 | 4 | 2 |
18,543 | 4.10644 | 2.07181 | 1.63884 | 4.244 | 61.38 | -0.2695 | -0.0117 | 0.2578 | 773.7062 | 0.109329 | -382.578279 | -382.572287 | -382.571343 | -382.608521 | 23.057 | O=C1OC2C=CCC12 | O=C1OC2C=CCC12 | true | CC1CC2CCCC12 | O=C1OC2C=CCC12 | 110.112 | 27.127 | 0.4879 | 2 | 0 |
42,124 | 2.34733 | 1.65897 | 1.07283 | 0.1004 | 78.08 | -0.2531 | 0.0043 | 0.2574 | 1,128.5675 | 0.160546 | -422.968291 | -422.959966 | -422.959022 | -423.000924 | 31.798 | C1COCC#CCOC1 | C1#CCOCCCOC1 | false | C1CCCCCCCC1 | C1#CCOCCCOC1 | 126.155 | 34.031 | 0.4267 | 2 | 0 |
72,442 | 2.34626 | 2.14164 | 1.50848 | 1.5435 | 76.77 | -0.2338 | 0.0775 | 0.3112 | 951.8083 | 0.173947 | -403.129139 | -403.122025 | -403.12108 | -403.160066 | 30.088 | CC12COC(C1)C1NC21 | CC12COC(C1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1OC2CC1C1NC21 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
102,017 | 2.45975 | 1.03632 | 0.80619 | 2.0112 | 73.54 | -0.252 | -0.0468 | 0.2052 | 1,455.1664 | 0.154999 | -460.187131 | -460.176372 | -460.175428 | -460.22403 | 36.646 | CCC(=O)C(CO)C=O | CCC(=O)C(C=O)CO | false | CCC(C)C(CC)CC | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
110,089 | 1.73842 | 1.25604 | 0.84613 | 3.5407 | 79.22 | -0.2537 | -0.0418 | 0.2119 | 1,406.0684 | 0.156568 | -423.033934 | -423.024136 | -423.023192 | -423.069479 | 34.536 | CCC1C(C=O)C1C=O | CCC1C(C=O)C1C=O | true | CCC1C(CC)C1CC | C1CC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
57,327 | 1.83037 | 1.63257 | 1.07635 | 4.6341 | 77.35 | -0.2832 | 0.0133 | 0.2965 | 1,178.3146 | 0.143112 | -401.929183 | -401.918702 | -401.917758 | -401.964118 | 38.189 | CC(C)(O)C(C#C)C#N | C#CC(C#N)C(C)(C)O | false | CCC(CC)C(C)(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
121,925 | 3.60048 | 0.6243 | 0.55982 | 1.1234 | 82.87 | -0.2623 | 0.0797 | 0.342 | 1,995.1987 | 0.203452 | -425.402468 | -425.391534 | -425.39059 | -425.439708 | 38.58 | CC(CCCO)C1CO1 | CC(CCCO)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
124,054 | 3.91076 | 1.62127 | 1.15438 | 1.6744 | 69.78 | -0.2148 | -0.023 | 0.1918 | 965.7767 | 0.105694 | -432.895917 | -432.889444 | -432.8885 | -432.927433 | 24.403 | C1OC=NC2=C1C=NN2 | C1=Nc2[nH]ncc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2[nH]ncc2CO1 | 123.115 | 31.5287 | 0.5997 | 3 | 1 |
57,927 | 3.2766 | 0.87715 | 0.7794 | 5.659 | 78.09 | -0.2395 | -0.0197 | 0.2199 | 1,556.4725 | 0.167825 | -440.35685 | -440.345963 | -440.345019 | -440.394269 | 37.599 | CC(C)C(=O)NC(C)=O | CC(=O)NC(=O)C(C)C | false | CC(C)CC(C)C(C)C | 129.159 | 33.6617 | 0.3051 | 2 | 1 | |
122,757 | 4.69458 | 0.57762 | 0.56047 | 3.6246 | 85.31 | -0.2543 | -0.0231 | 0.2312 | 2,034.3592 | 0.168592 | -403.150901 | -403.14012 | -403.139176 | -403.189104 | 37.514 | CCCCNC(=O)C#C | C#CC(=O)NCCCC | false | CCCCCC(C)CC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
31,665 | 2.69285 | 1.23782 | 0.89761 | 2.9213 | 80.77 | -0.1818 | 0.0434 | 0.2252 | 1,326.129 | 0.159624 | -419.22142 | -419.211844 | -419.2109 | -419.256512 | 34.662 | CNC1=CN(C)C=C1O | CNc1cn(C)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.159 | 36.6245 | 0.7724 | 3 | 2 |
7,995 | 3.35615 | 1.86914 | 1.32238 | 2.9183 | 61.28 | -0.2676 | 0.0056 | 0.2732 | 934.4691 | 0.129549 | -420.932076 | -420.924227 | -420.923282 | -420.964408 | 28.379 | CC1OC(C)C(=O)O1 | CC1OC(=O)C(C)O1 | false | CC1CC(C)C(C)C1 | O=C1COCO1 | 116.116 | 26.101 | 0.2943 | 3 | 0 |
69,685 | 3.43603 | 1.30975 | 1.18842 | 2.4311 | 75.19 | -0.222 | 0.0198 | 0.2417 | 1,061.4917 | 0.122159 | -400.603858 | -400.595937 | -400.594993 | -400.635914 | 31.476 | OC12CC1N1C(C#C)C21 | C#CC1C2N1C1CC12O | false | CCC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 121.139 | 31.6028 | -0.8106 | 2 | 1 |
97,714 | 5.15697 | 0.69516 | 0.67871 | 1.2993 | 80.64 | -0.2399 | 0.0139 | 0.2539 | 1,671.5008 | 0.134684 | -421.715721 | -421.707077 | -421.706133 | -421.750702 | 31.494 | OCC#CC12CC(C1)O2 | OCC#CC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 124.139 | 31.6998 | -0.0865 | 2 | 1 |
58,049 | 2.10314 | 1.30657 | 1.00313 | 4.1912 | 83.42 | -0.2561 | 0.0267 | 0.2829 | 1,305.2281 | 0.18102 | -383.25824 | -383.24821 | -383.247266 | -383.29332 | 36.531 | CC(C)C(C#N)N1CC1 | CC(C)C(C#N)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
13,668 | 5.50706 | 0.8945 | 0.83247 | 4.1986 | 69.58 | -0.277 | 0.0354 | 0.3124 | 1,354.5906 | 0.140966 | -363.864925 | -363.85624 | -363.855296 | -363.899102 | 30.302 | CC1OC1CCC#N | CC1OC1CCC#N | true | CCCCC1CC1C | C1CO1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
63,827 | 3.03556 | 1.4883 | 1.30826 | 1.7162 | 77.76 | -0.2413 | 0.0199 | 0.2612 | 1,059.1192 | 0.171702 | -403.161981 | -403.153762 | -403.152818 | -403.194756 | 32.078 | CC1(C)CC2N=COC12 | CC1(C)CC2N=COC21 | false | CC1(C)CC2CCCC21 | C1=NC2CCC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
113,560 | 3.03853 | 1.0298 | 0.95069 | 2.2579 | 72.86 | -0.2293 | 0.0597 | 0.289 | 1,312.1071 | 0.157199 | -460.108818 | -460.099293 | -460.098349 | -460.143795 | 34.486 | OCC1CC11OCC1O | OCC1CC12OCC2O | false | CCC1CC12CCC2C | C1CC2(CC2)O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
49,022 | 2.75627 | 1.69208 | 1.30763 | 1.115 | 68.75 | -0.2427 | -0.0371 | 0.2056 | 969.9114 | 0.124251 | -437.80444 | -437.797236 | -437.796292 | -437.836208 | 27.782 | O=CC12COC1C1NC21 | O=CC12COC1C1NC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1NC12 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
110,407 | 3.24876 | 1.17484 | 1.0847 | 2.8289 | 78.46 | -0.2364 | 0.0704 | 0.3068 | 1,212.1559 | 0.17122 | -403.088596 | -403.080062 | -403.079118 | -403.121819 | 32.685 | CC12CC3C(CO)C1N23 | CC12CC3C(CO)C1N32 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
89,812 | 3.11947 | 1.35614 | 1.11549 | 2.2691 | 74.78 | -0.2546 | 0.0689 | 0.3235 | 1,119.9592 | 0.159985 | -422.999266 | -422.991403 | -422.990459 | -423.031462 | 31.405 | OC1CC2(CO2)C2CC12 | OC1CC2(CO2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CO2)C2CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
62,466 | 3.9126 | 1.23677 | 1.21147 | 3.3439 | 62.93 | -0.2592 | -0.0043 | 0.2548 | 1,024.091 | 0.1004 | -473.789638 | -473.781835 | -473.780891 | -473.822088 | 28.377 | OC1(C#N)C2OCOC12 | N#CC1(O)C2OCOC21 | false | CCC1(C)C2CCCC21 | C1OC2CC2O1 | 127.099 | 25.1758 | -1.00382 | 4 | 1 |
38,218 | 3.03996 | 1.69942 | 1.348 | 0.0896 | 87.32 | -0.2387 | 0.0319 | 0.2706 | 1,021.5839 | 0.186258 | -349.918001 | -349.911128 | -349.910184 | -349.948902 | 29.602 | C1C2CC11CC=CCC21 | C1=CCC23CC(C2)C3C1 | false | C1CCC23CC(C2)C3C1 | C1=CCC23CC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
133,702 | 2.6059 | 1.24506 | 1.15767 | 2.6781 | 57.67 | -0.2728 | 0.0679 | 0.3407 | 1,097.4151 | 0.118858 | -569.384067 | -569.375024 | -569.37408 | -569.417963 | 33.281 | CC1(CC1O)C(F)(F)F | CC1(C(F)(F)F)CC1O | false | CC1CC1(C)C(C)(C)C | C1CC1 | 140.104 | 24.7858 | 1.3196 | 1 | 1 |
45,153 | 2.95965 | 1.54343 | 1.18945 | 5.0453 | 73.15 | -0.2373 | 0.0269 | 0.2641 | 1,041.9844 | 0.137419 | -417.9797 | -417.972288 | -417.971343 | -418.011749 | 29.048 | O=C1NC2CC3(CN3)C12 | O=C1NC2CC3(CN3)C12 | true | CC1CC2CC3(CC3)C12 | O=C1NC2CC3(CN3)C12 | 124.143 | 30.7714 | -1.1533 | 2 | 2 |
107,150 | 4.33212 | 1.00099 | 0.94439 | 2.2557 | 79.91 | -0.2509 | 0.0804 | 0.3313 | 1,324.4023 | 0.170403 | -403.090053 | -403.081402 | -403.080457 | -403.123572 | 33.045 | CCC12CC3(CO3)C1N2 | CCC12CC3(CO3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1OC12CC1NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
41,882 | 2.86306 | 1.49111 | 1.0756 | 1.9245 | 82.81 | -0.2346 | 0.0209 | 0.2555 | 1,152.8641 | 0.185556 | -387.085533 | -387.077759 | -387.076815 | -387.117936 | 30.898 | C1OC2CC=CCCC12 | C1=CCC2OCC2CC1 | false | C1CCC2CCC2CC1 | C1=CCC2OCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
65,460 | 3.42007 | 0.98648 | 0.92857 | 3.049 | 64.64 | -0.2904 | -0.0104 | 0.28 | 1,245.3214 | 0.0981 | -473.822911 | -473.814057 | -473.813113 | -473.85699 | 31.019 | OC1(CC1OC=O)C#N | N#CC1(O)CC1OC=O | false | CCCC1CC1(C)CC | C1CC1 | 127.099 | 26.1168 | -0.81362 | 4 | 1 |
123,146 | 5.31964 | 0.4537 | 0.43206 | 0.8304 | 95.09 | -0.2477 | 0.0846 | 0.3323 | 2,673.018 | 0.249325 | -390.701464 | -390.689262 | -390.688318 | -390.740336 | 42.941 | CCOCCCC(C)C | CCOCCCC(C)C | true | CCCCCCC(C)C | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
43,375 | 3.43659 | 1.1768 | 0.91513 | 3.816 | 80.25 | -0.233 | -0.0471 | 0.1859 | 1,242.2777 | 0.135097 | -384.690953 | -384.68241 | -384.681466 | -384.725056 | 31.569 | O=C1C=CCC1CC#C | C#CCC1CC=CC1=O | false | CCCC1CCCC1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
61,291 | 3.86709 | 0.7638 | 0.73994 | 1.8257 | 77.26 | -0.2457 | -0.0294 | 0.2163 | 1,560.4897 | 0.156069 | -419.21981 | -419.20927 | -419.208326 | -419.257011 | 36.029 | CN(CC#N)CC(C)=O | CC(=O)CN(C)CC#N | false | CCCC(C)CC(C)C | 126.159 | 33.791 | 0.03078 | 3 | 0 | |
118,354 | 2.38464 | 1.05191 | 0.79034 | 3.6546 | 84.23 | -0.2365 | 0.0293 | 0.2658 | 1,519.4313 | 0.193341 | -404.358887 | -404.348739 | -404.347794 | -404.395112 | 36.459 | CCCN(C=O)C1CC1 | CCCN(C=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
90,682 | 4.09552 | 0.99024 | 0.8517 | 3.352 | 82.12 | -0.2321 | 0.0118 | 0.2439 | 1,404.7767 | 0.169147 | -403.13865 | -403.129286 | -403.128342 | -403.173377 | 34.181 | CC1CC2C1N2C(C)=O | CC(=O)N1C2CC(C)C21 | false | CC(C)C1C2CC(C)C21 | C1CC2NC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
26,096 | 3.17084 | 1.25415 | 1.11367 | 2.3521 | 77.27 | -0.2164 | 0.0351 | 0.2515 | 1,167.8014 | 0.159372 | -419.257096 | -419.24808 | -419.247136 | -419.290727 | 34.371 | CC(C)(O)C1=NC=CN1 | CC(C)(O)c1ncc[nH]1 | false | CC(C)(C)C1CCCC1 | c1c[nH]cn1 | 126.159 | 33.8325 | 0.6371 | 2 | 2 |
91,232 | 2.45653 | 1.6089 | 1.37273 | 3.4178 | 74.25 | -0.226 | -0.0316 | 0.1943 | 1,033.4041 | 0.159395 | -423.040614 | -423.032516 | -423.031572 | -423.073525 | 31.177 | CC1CC2CC(=O)C2O1 | CC1CC2CC(=O)C2O1 | true | CC1CC2CC(C)C2C1 | O=C1CC2CCOC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
12,422 | 3.43108 | 1.95646 | 1.30049 | 4.1284 | 74.37 | -0.2422 | -0.0632 | 0.179 | 917.1622 | 0.132505 | -346.635508 | -346.62854 | -346.627595 | -346.666991 | 26.372 | O=C1C=CCCC=C1 | O=C1C=CCCC=C1 | true | CC1CCCCCC1 | O=C1C=CCCC=C1 | 108.14 | 32.521 | 1.4617 | 1 | 0 |
3,452 | 4.46637 | 2.75276 | 2.0582 | 2.126 | 59.36 | -0.2294 | 0.067 | 0.2964 | 663.8025 | 0.138851 | -325.75123 | -325.744991 | -325.744047 | -325.781041 | 24.329 | OC1CCN2CC12 | OC1CCN2CC12 | true | CC1CCC2CC12 | C1CC2CN2C1 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
93,581 | 4.53239 | 0.99396 | 0.90806 | 2.0751 | 74.9 | -0.2474 | 0.0044 | 0.2518 | 1,323.8705 | 0.147803 | -439.080991 | -439.072506 | -439.071562 | -439.115127 | 30.572 | CC1COC(=N1)C1CO1 | CC1COC(C2CO2)=N1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CO2)=N1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
93,991 | 3.0364 | 1.39184 | 0.97958 | 5.4311 | 76.29 | -0.2253 | -0.0086 | 0.2168 | 1,183.3024 | 0.149349 | -435.312028 | -435.303321 | -435.302377 | -435.345615 | 31.312 | CN1CCN(C=O)C1=N | CN1CCN(C=O)C1=N | true | CCC1CCC(C)C1C | N=C1NCCN1 | 127.147 | 33.1267 | -0.67503 | 2 | 1 |
102,008 | 2.09612 | 1.24359 | 0.97466 | 2.0471 | 73.77 | -0.2335 | -0.0735 | 0.16 | 1,261.9272 | 0.120198 | -437.849804 | -437.839702 | -437.838758 | -437.88681 | 34.225 | CNC(C=O)C(=O)C#C | C#CC(=O)C(C=O)NC | false | CCC(C)C(CC)CC | 125.127 | 32.7517 | -1.0244 | 3 | 1 | |
112,990 | 3.3266 | 1.0281 | 0.85426 | 12.507 | 82.55 | -0.1748 | -0.0149 | 0.1599 | 1,356.1527 | 0.147881 | -439.037302 | -439.02829 | -439.027346 | -439.071617 | 32.352 | C[NH2+]C1C[C-](C=O)C1=O | C[NH2+]C1C[C-](C=O)C1=O | true | CCC1CC(CC)C1C | O=C1[CH-]CC1 | 127.143 | 30.5684 | -1.70561 | 2 | 1 |
87,145 | 2.6385 | 1.22174 | 1.13209 | 1.7435 | 85.51 | -0.2557 | 0.089 | 0.3447 | 1,265.8056 | 0.202887 | -388.275702 | -388.265408 | -388.264464 | -388.310477 | 38.91 | CC1OC1(C)C1(C)CC1 | CC1OC1(C)C1(C)CC1 | true | CC1CC1(C)C1(C)CC1 | C1CC1C1CO1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
30,318 | 3.14525 | 1.58818 | 1.12416 | 3.8201 | 74.65 | -0.2146 | 0.0249 | 0.2396 | 1,061.0515 | 0.138675 | -418.036519 | -418.028977 | -418.028033 | -418.068733 | 28.655 | CC1OCC2=C1NC=N2 | CC1OCc2nc[nH]c21 | false | CC1CCC2CCCC12 | c1nc2c([nH]1)COC2 | 124.143 | 31.7917 | 1.0009 | 2 | 1 |
79,087 | 2.97264 | 1.74644 | 1.2725 | 2.1737 | 71.79 | -0.2208 | 0.0039 | 0.2246 | 975.231 | 0.135899 | -421.75892 | -421.751596 | -421.750652 | -421.790059 | 30.27 | OC1C2C3C=CC2(O)C13 | OC1C2C3C=CC2(O)C13 | true | CC1C2C3CCC2(C)C13 | C1=CC2C3CC2C13 | 124.139 | 30.5666 | -0.476 | 2 | 2 |
13,868 | 3.99941 | 1.26501 | 1.23344 | 1.8727 | 77.57 | -0.2241 | 0.025 | 0.2491 | 1,110.5297 | 0.176626 | -349.014872 | -349.006138 | -349.005194 | -349.048561 | 31.696 | CC(C)C1=CCOC1 | CC(C)C1=CCOC1 | true | CC(C)C1CCCC1 | C1=CCOC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
71,466 | 4.08915 | 1.25024 | 1.11871 | 5.0181 | 78.43 | -0.2462 | 0.0106 | 0.2568 | 1,105.2899 | 0.136788 | -380.826601 | -380.819014 | -380.81807 | -380.858402 | 29.885 | CC12CC3C1C3(N2)C#N | CC12CC3C1C3(C#N)N2 | false | CCC12CC3(C)CC1C32 | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
61,381 | 2.56524 | 0.93493 | 0.78078 | 2.138 | 70.25 | -0.2575 | -0.1 | 0.1575 | 1,458.8006 | 0.131069 | -458.99448 | -458.984413 | -458.983468 | -459.031293 | 33.919 | CC(CC(=O)C=O)C=O | CC(C=O)CC(=O)C=O | false | CCC(C)CC(C)CC | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
99,914 | 2.35151 | 1.28422 | 1.13452 | 3.6843 | 74.95 | -0.2552 | 0.025 | 0.2803 | 1,187.445 | 0.158696 | -419.191656 | -419.181918 | -419.180973 | -419.226162 | 35.951 | NC(CO)(C#N)C1CC1 | N#CC(N)(CO)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 126.159 | 32.3412 | -0.39022 | 3 | 2 |
45,360 | 2.90877 | 1.66063 | 1.45967 | 3.4023 | 71.61 | -0.259 | 0.0224 | 0.2813 | 959.8683 | 0.151289 | -439.117406 | -439.110467 | -439.109523 | -439.149003 | 27.8 | N=C1CC2COC(C2)O1 | N=C1CC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | N=C1CC2COC(C2)O1 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
74,009 | 2.10805 | 1.81181 | 1.05783 | 2.6849 | 84.22 | -0.2282 | -0.0135 | 0.2147 | 1,155.3911 | 0.159047 | -385.901215 | -385.892916 | -385.891972 | -385.934195 | 31.7 | CC1=C2CCC2C(=O)C1 | CC1=C2CCC2C(=O)C1 | true | CC1CC(C)C2CCC12 | O=C1CC=C2CCC12 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
24,216 | 4.18819 | 1.60787 | 1.3919 | 1.9397 | 74.2 | -0.2235 | 0.0276 | 0.2511 | 918.119 | 0.128482 | -400.699104 | -400.693261 | -400.692317 | -400.72912 | 24.819 | C1C2CN1C1=COC=C21 | c1occ2c1C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1occ2c1C1CN2C1 | 121.139 | 33.662 | 1.1968 | 2 | 0 |
31,106 | 3.33609 | 1.19486 | 0.90462 | 3.3495 | 69.17 | -0.1769 | 0.0386 | 0.2155 | 1,234.3808 | 0.12565 | -471.229851 | -471.221069 | -471.220124 | -471.263163 | 32.657 | NC1=NC(CO)=C(N)O1 | Nc1nc(CO)c(N)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 129.119 | 31.2506 | -0.6687 | 5 | 3 |
45,947 | 2.31679 | 1.99364 | 1.16139 | 3.4789 | 63.33 | -0.2504 | -0.0613 | 0.1891 | 988.026 | 0.100833 | -473.84977 | -473.842137 | -473.841192 | -473.882271 | 27.905 | O=C1CNC(=O)C11CO1 | O=C1CNC(=O)C12CO2 | false | CC1CCC(C)C12CC2 | O=C1CNC(=O)C12CO2 | 127.099 | 26.6997 | -1.5457 | 3 | 1 |
66,875 | 3.09921 | 1.97882 | 1.77174 | 3.7936 | 71.63 | -0.2071 | -0.0552 | 0.152 | 834.3456 | 0.123821 | -400.618537 | -400.61197 | -400.611026 | -400.649014 | 27.243 | CC12C3N=C4OC1C4C23 | CC12C3N=C4OC1C4C32 | false | CC12C3CC4CC1C2C43 | N1=C2OC3C2C2C1C32 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
120,096 | 3.45911 | 1.18444 | 1.05431 | 2.2817 | 75.23 | -0.22 | 0.0532 | 0.2732 | 1,215.0395 | 0.157182 | -422.923569 | -422.915057 | -422.914113 | -422.957745 | 31.843 | CCOC1C2C3OC3C12 | CCOC1C2C3OC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
108,353 | 2.5397 | 1.63495 | 1.28466 | 2.0915 | 77.23 | -0.2235 | 0.0644 | 0.2879 | 1,058.2199 | 0.171702 | -403.068515 | -403.06051 | -403.059566 | -403.100747 | 32.027 | OCC12CCC1N1CC21 | OCC12CCC1N1CC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
117,948 | 3.5612 | 0.75973 | 0.69322 | 1.6291 | 80.62 | -0.2155 | 0.016 | 0.2315 | 1,743.4186 | 0.191863 | -441.512953 | -441.501714 | -441.50077 | -441.550391 | 38.873 | CCNC(C)C(=O)OC | CCNC(C)C(=O)OC | true | CCCC(C)C(C)CC | 131.175 | 35.1547 | 0.1574 | 3 | 1 | |
61,536 | 2.8063 | 0.91271 | 0.79687 | 2.794 | 86.67 | -0.2435 | -0.0184 | 0.2251 | 1,537.308 | 0.203015 | -388.292913 | -388.282316 | -388.281372 | -388.329647 | 38.654 | CC(CC1(C)CC1)C=O | CC(C=O)CC1(C)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
115,019 | 2.41819 | 1.43923 | 1.03109 | 2.7165 | 77.16 | -0.2412 | 0.0112 | 0.2523 | 1,181.307 | 0.159098 | -423.008806 | -423.000242 | -422.999298 | -423.042444 | 32.376 | OCC1CC=CC11CO1 | OCC1CC=CC12CO2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CO2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
131,710 | 6.57742 | 0.86081 | 0.78239 | 3.3961 | 61.96 | -0.2795 | -0.0885 | 0.191 | 1,355.8007 | 0.088224 | -489.875288 | -489.867126 | -489.866182 | -489.909492 | 27.58 | OCC1=NC(C=O)=NO1 | O=Cc1noc(CO)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 128.087 | 25.6083 | -0.6256 | 5 | 1 |
24,248 | 3.87915 | 1.58157 | 1.23399 | 3.4246 | 77.98 | -0.199 | 0.0343 | 0.2333 | 993.3778 | 0.140637 | -380.898781 | -380.892312 | -380.891368 | -380.929402 | 26.766 | C1C2CC3=C(NC=N3)C12 | c1nc2c([nH]1)C1CC1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)C1CC1C2 | 120.155 | 33.1397 | 1.0693 | 1 | 1 |
7,035 | 7.08725 | 0.82461 | 0.76668 | 0.6112 | 61.05 | -0.2547 | -0.0469 | 0.2079 | 1,372.1393 | 0.102336 | -419.705362 | -419.696383 | -419.695439 | -419.742415 | 28.778 | O=CCC(=O)CC=O | O=CCC(=O)CC=O | true | CCCC(C)CCC | 114.1 | 26.369 | -0.2665 | 3 | 0 | |
46,386 | 3.79009 | 0.89359 | 0.76815 | 2.5777 | 80.35 | -0.2394 | -0.0233 | 0.2161 | 1,495.9939 | 0.170632 | -403.126357 | -403.117441 | -403.116496 | -403.161009 | 33.036 | O=C1CNC1CC1CC1 | O=C1CNC1CC1CC1 | true | CC1CCC1CC1CC1 | O=C1CNC1CC1CC1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
34,659 | 3.45734 | 1.1698 | 0.90563 | 1.8747 | 80.42 | -0.236 | -0.0272 | 0.2088 | 1,245.1463 | 0.135722 | -421.783988 | -421.775644 | -421.7747 | -421.817473 | 31.113 | C#CC1=CCOCOC1 | C#CC1=CCOCOC1 | true | CCC1CCCCCC1 | C1=CCOCOC1 | 124.139 | 33.687 | 0.5503 | 2 | 0 |
52,299 | 4.16296 | 0.84838 | 0.74027 | 2.9042 | 67.41 | -0.2612 | -0.0443 | 0.2169 | 1,447.4162 | 0.122854 | -475.02761 | -475.018822 | -475.017878 | -475.062624 | 30.388 | O=COCC1NCC1=O | O=COCC1NCC1=O | true | CCCCC1CCC1C | O=C1CNC1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
87,339 | 1.94763 | 1.46366 | 0.99302 | 3.9051 | 74.22 | -0.2586 | -0.0414 | 0.2172 | 1,211.7544 | 0.133252 | -417.989922 | -417.980447 | -417.979503 | -418.024961 | 33.231 | CN1CC1(CC=O)C#N | CN1CC1(C#N)CC=O | false | CCCC1(CC)CC1C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
83,396 | 2.53878 | 1.32503 | 1.11044 | 2.7636 | 84.36 | -0.2347 | -0.0097 | 0.225 | 1,219.7941 | 0.181279 | -387.093354 | -387.08395 | -387.083006 | -387.127661 | 35.18 | CC1C2CCC12C(C)=O | CC(=O)C12CCC1C2C | false | CC(C)C12CCC1C2C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
51,144 | 3.12928 | 1.26436 | 0.99735 | 4.3438 | 73.86 | -0.2464 | 0.0031 | 0.2495 | 1,171.7413 | 0.124315 | -434.017193 | -434.009028 | -434.008084 | -434.050794 | 30.067 | N=COC12CC1NC2=N | N=COC12CC1NC2=N | true | CCCC12CC1CC2C | N=C1NC2CC12 | 125.131 | 31.8671 | -0.29836 | 3 | 3 |
79,891 | 3.69424 | 1.31346 | 1.13701 | 0.0868 | 89.63 | -0.2781 | 0.0914 | 0.3694 | 1,185.1195 | 0.209224 | -351.128847 | -351.121148 | -351.120203 | -351.160508 | 32.064 | CC1C2C3CCCC2C13 | CC1C2C3CCCC2C13 | true | CC1C2C3CCCC2C13 | C1CC2C3CC2C3C1 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
6,152 | 4.37152 | 1.25018 | 1.2488 | 2.5284 | 75.11 | -0.2425 | 0.0365 | 0.2789 | 1,104.6837 | 0.16331 | -365.076901 | -365.067843 | -365.066899 | -365.110543 | 32.833 | CN=C1CC(C)(C)O1 | CN=C1CC(C)(C)O1 | true | CCC1CC(C)(C)C1 | N=C1CCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
76,562 | 2.77962 | 1.245 | 1.18544 | 1.551 | 80.48 | -0.2234 | 0.0248 | 0.2482 | 1,176.9633 | 0.171106 | -403.155792 | -403.146875 | -403.145931 | -403.189395 | 33.228 | CC1C(C)C11COC=N1 | CC1C(C)C12COC=N2 | false | CC1C(C)C12CCCC2 | C1=NC2(CC2)CO1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
93,253 | 2.89862 | 1.343 | 0.95747 | 4.2456 | 69.24 | -0.2427 | 0.0481 | 0.2908 | 1,198.1014 | 0.148234 | -476.261799 | -476.252855 | -476.251911 | -476.295754 | 32.239 | CN1CC(O)COC1=O | CN1CC(O)COC1=O | true | CC1CCC(C)C(C)C1 | O=C1NCCCO1 | 131.131 | 29.9848 | -0.5707 | 3 | 1 |
104,875 | 2.63382 | 1.32558 | 1.18649 | 2.9651 | 67.82 | -0.2496 | 0.005 | 0.2546 | 1,107.1426 | 0.148649 | -476.223906 | -476.2154 | -476.214456 | -476.257307 | 31.692 | OCC1(CO)COC=N1 | OCC1(CO)COC=N1 | true | CCC1(CC)CCCC1 | C1=NCCO1 | 131.131 | 31.3466 | -1.2317 | 4 | 2 |
104,122 | 3.50712 | 1.02619 | 0.98619 | 4.5735 | 77.83 | -0.2612 | 0.0167 | 0.2779 | 1,309.7907 | 0.182212 | -424.286116 | -424.276862 | -424.275918 | -424.320036 | 34.965 | CCC1(C)COC(=O)C1 | CCC1(C)COC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
100,792 | 2.50124 | 1.0044 | 0.90232 | 2.2671 | 82.51 | -0.2514 | 0.0805 | 0.332 | 1,466.8514 | 0.203506 | -425.404164 | -425.393447 | -425.392503 | -425.440347 | 39.051 | COC(C)C(O)C1CC1 | COC(C)C(O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
103,764 | 3.14665 | 1.07048 | 0.9553 | 1.7573 | 79.02 | -0.2407 | 0.0641 | 0.3048 | 1,308.1248 | 0.180793 | -424.181986 | -424.172274 | -424.171329 | -424.216553 | 35.738 | CC1(CO)CC11COC1 | CC1(CO)CC12COC2 | false | CCC1(C)CC12CCC2 | C1CC12COC2 | 128.171 | 33.0618 | 0.4053 | 2 | 1 |
59,961 | 2.68674 | 0.97973 | 0.8493 | 3.4287 | 87.13 | -0.2318 | 0.0349 | 0.2667 | 1,524.4067 | 0.214783 | -405.591668 | -405.580057 | -405.579112 | -405.629335 | 41.014 | CC(C)CN(C)C(C)=O | CC(=O)N(C)CC(C)C | false | CC(C)CC(C)C(C)C | 129.203 | 38.149 | 1.1207 | 1 | 0 | |
3,863 | 8.00909 | 2.08678 | 1.65781 | 2.8238 | 49.28 | -0.2172 | 0.0235 | 0.2407 | 680.8995 | 0.079578 | -376.570473 | -376.564499 | -376.563555 | -376.599912 | 22.588 | NC1=CC(O)=NO1 | Nc1cc(O)no1 | false | CC1CCC(C)C1 | c1cnoc1 | 100.077 | 22.5802 | -0.0376 | 4 | 2 |
76,470 | 3.0101 | 1.41973 | 1.18839 | 1.8665 | 69.08 | -0.2225 | 0.0431 | 0.2656 | 1,058.8277 | 0.134613 | -458.842495 | -458.834538 | -458.833594 | -458.874926 | 30.885 | OC1C(O)C11C2CC1O2 | OC1C(O)C12C1CC2O1 | false | CC1C(C)C12C1CC2C1 | C1C2OC1C21CC1 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
44,329 | 3.1755 | 1.86483 | 1.51094 | 2.7377 | 72.04 | -0.2252 | -0.0346 | 0.1906 | 879.6043 | 0.126869 | -400.754013 | -400.747693 | -400.746749 | -400.784642 | 25.955 | O=C1CC2C3C=CC1N23 | O=C1CC2C3C=CC1N32 | false | CC1CC2C3CCC1C32 | O=C1CC2C3C=CC1N32 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
13,885 | 3.81351 | 1.35288 | 1.06277 | 1.7146 | 77.7 | -0.2381 | 0.0798 | 0.318 | 1,170.454 | 0.200797 | -350.21936 | -350.210415 | -350.209471 | -350.253265 | 32.979 | CC(C)C1CCOC1 | CC(C)C1CCOC1 | true | CC(C)C1CCCC1 | C1CCOC1 | 114.188 | 33.764 | 1.6789 | 1 | 0 |
124,281 | 2.66961 | 1.54003 | 0.98846 | 2.4555 | 72.59 | -0.2524 | -0.0491 | 0.2033 | 1,149.3645 | 0.124403 | -434.106907 | -434.098155 | -434.097211 | -434.141061 | 30.651 | CC(=O)C1=NNN=C1C | CC(=O)c1n[nH]nc1C | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 125.131 | 31.1242 | 0.31572 | 3 | 1 |
111,514 | 2.75724 | 1.38997 | 1.15315 | 2.7565 | 77.02 | -0.2435 | 0.0585 | 0.302 | 1,140.4891 | 0.184467 | -424.219699 | -424.211259 | -424.210315 | -424.252374 | 33.695 | OCC1C2CC2CC1O | OCC1C(O)CC2CC21 | false | CCC1C(C)CC2CC21 | C1CC2CC2C1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
29,765 | 3.08926 | 1.24352 | 0.89251 | 6.2511 | 81.61 | -0.1991 | 0.0003 | 0.1994 | 1,250.8528 | 0.125766 | -396.981752 | -396.972898 | -396.971954 | -397.015782 | 32.006 | CN1C=C(N)C(=C1)C#N | Cn1cc(N)c(C#N)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 34.5404 | 0.47898 | 3 | 1 |
5,056 | 3.89233 | 2.16098 | 1.45535 | 1.6683 | 66.82 | -0.2527 | -0.0948 | 0.1579 | 787.3565 | 0.085405 | -377.538467 | -377.532265 | -377.531321 | -377.56895 | 22.731 | O=C1C=CN=CN=C1 | O=c1ccncnc1 | false | CC1CCCCCC1 | O=c1ccncnc1 | 108.1 | 28.302 | -0.1632 | 3 | 0 |
58,999 | 3.6177 | 1.02415 | 1.00176 | 1.3565 | 84.85 | -0.2198 | 0.0222 | 0.242 | 1,314.5977 | 0.182696 | -387.089821 | -387.080947 | -387.080003 | -387.123535 | 34.418 | CC(O)C1=CC2CC2C1 | CC(O)C1=CC2CC2C1 | true | CC(C)C1CC2CC2C1 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
80,590 | 3.79145 | 1.10334 | 1.00103 | 2.8201 | 72.09 | -0.2349 | 0.0308 | 0.2658 | 1,227.1114 | 0.147146 | -439.078176 | -439.06945 | -439.068506 | -439.111839 | 32.647 | CC1C2OC(C12)C(N)=O | CC1C2OC(C(N)=O)C12 | false | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 127.143 | 30.5094 | -0.495 | 2 | 1 |
2,858 | 6.41885 | 1.32723 | 1.21234 | 1.207 | 72.31 | -0.2193 | 0.0918 | 0.3111 | 1,068.0576 | 0.182388 | -291.017787 | -291.009232 | -291.008288 | -291.050853 | 30.779 | CCC1CN1CC | CCC1CN1CC | true | CCC1CC1CC | C1CN1 | 99.177 | 31.326 | 1.1005 | 1 | 0 |
116,150 | 2.56987 | 1.25716 | 0.97424 | 3.2709 | 75.35 | -0.2563 | 0.0848 | 0.341 | 1,288.4362 | 0.182762 | -461.371333 | -461.362285 | -461.361341 | -461.404989 | 34.442 | CC1CCOC(CO)O1 | CC1CCOC(CO)O1 | true | CCC1CCCC(C)C1 | C1COCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
73,968 | 3.49999 | 1.83716 | 1.54368 | 1.0722 | 82.27 | -0.1936 | -0.0394 | 0.1541 | 905.8205 | 0.147765 | -364.667559 | -364.660584 | -364.65964 | -364.698647 | 28.628 | CC1=C2C3C4C3N(C1)C24 | CC1=C2C3C4C2N(C1)C34 | false | CC1CC2C3C1C1C2C31 | C1=C2C3C4C2N(C1)C34 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
46,336 | 3.28395 | 1.33061 | 1.2188 | 3.1402 | 60.85 | -0.2663 | -0.0098 | 0.2565 | 1,031.3192 | 0.113377 | -494.91209 | -494.90467 | -494.903725 | -494.944759 | 26.768 | O=C1OCC11COCO1 | O=C1OCC12COCO2 | false | CC1CCC12CCCC2 | O=C1OCC12COCO2 | 130.099 | 25.594 | -0.7137 | 4 | 0 |
45,022 | 2.38929 | 1.83128 | 1.20774 | 3.3511 | 71.22 | -0.2727 | -0.018 | 0.2547 | 1,013.6979 | 0.125923 | -437.929426 | -437.922137 | -437.921193 | -437.961447 | 28.179 | N=C1OC(=O)CC2CC12 | N=C1OC(=O)CC2CC12 | true | CC1CC(C)C2CC2C1 | N=C1OC(=O)CC2CC12 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
93,852 | 1.73913 | 1.70104 | 1.43881 | 1.6006 | 80.64 | -0.2425 | 0.0701 | 0.3127 | 1,136.1407 | 0.204202 | -425.440516 | -425.430559 | -425.429615 | -425.474558 | 38.636 | CC1COC(C)C1(C)O | CC1COC(C)C1(C)O | true | CC1CCC(C)C1(C)C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
77,568 | 2.28092 | 1.44087 | 1.28316 | 0.7997 | 82.32 | -0.2224 | 0.078 | 0.3004 | 1,161.8667 | 0.191845 | -404.316896 | -404.306989 | -404.306045 | -404.350557 | 38.435 | CC1C2(C)NC2C1(C)O | CC1C(C)(O)C2NC12C | false | CC1C(C)(C)C2CC12C | C1CC2NC12 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
123,225 | 10.15068 | 0.38718 | 0.38168 | 3.103 | 85.82 | -0.251 | -0.0209 | 0.2301 | 2,833.2462 | 0.2023 | -425.435372 | -425.423858 | -425.422914 | -425.474324 | 38.6 | CCCOCCCC=O | CCCOCCCC=O | true | CCCCCCCCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
65,603 | 3.70505 | 1.18309 | 1.17648 | 2.3463 | 75.51 | -0.2652 | -0.0367 | 0.2285 | 1,122.5945 | 0.159593 | -423.039627 | -423.031609 | -423.030665 | -423.072016 | 31.782 | OC1(CC2CC2C1)C=O | O=CC1(O)CC2CC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.