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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
109,808 | 2.19666 | 1.33212 | 0.95995 | 2.1383 | 81.37 | -0.2296 | 0.0341 | 0.2637 | 1,282.0746 | 0.168465 | -403.070455 | -403.060437 | -403.059493 | -403.105252 | 37.029 | CC1C(CO)N1CC#C | C#CCN1C(C)C1CO | false | CCCC1C(C)C1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
129,783 | 3.48772 | 1.68223 | 1.13763 | 1.0422 | 70.82 | -0.1886 | 0.0086 | 0.1973 | 982.284 | 0.105571 | -429.068326 | -429.061217 | -429.060273 | -429.099606 | 27.358 | NC1=C2N=CNC2=NN1 | Nc1[nH]nc2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]nc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
80,113 | 2.89255 | 1.54454 | 1.29067 | 3.1588 | 67.27 | -0.2506 | -0.0234 | 0.2272 | 972.981 | 0.102426 | -432.856712 | -432.849218 | -432.848274 | -432.888655 | 28.03 | NC1C2N=COC12C#N | N#CC12OC=NC1C2N | false | CCC12CCCC1C2C | C1=NC2CC2O1 | 123.115 | 29.6844 | -0.98322 | 4 | 1 |
95,202 | 2.17667 | 1.83965 | 1.32054 | 1.8172 | 77.22 | -0.2507 | 0.0767 | 0.3275 | 1,059.0147 | 0.183938 | -424.215078 | -424.206741 | -424.205797 | -424.247475 | 33.44 | CC1C2CC2OCC1O | CC1C(O)COC2CC21 | false | CC1CCC2CC2C1C | C1COC2CC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
36,650 | 4.13957 | 0.78198 | 0.75625 | 1.0637 | 88.43 | -0.2488 | 0.0587 | 0.3075 | 1,581.0087 | 0.182251 | -349.891581 | -349.882565 | -349.881621 | -349.926015 | 34.419 | C#CCCC1C2CCC12 | C#CCCC1C2CCC12 | true | CCCCC1C2CCC12 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
852 | 7.5174 | 2.03418 | 1.60388 | 2.7516 | 52.68 | -0.1779 | 0.0453 | 0.2232 | 710.6391 | 0.090519 | -360.528914 | -360.522283 | -360.521339 | -360.559077 | 24.468 | NC1=CC(O)=CO1 | Nc1cc(O)co1 | false | CC1CCC(C)C1 | c1ccoc1 | 99.089 | 24.7852 | 0.5674 | 3 | 2 |
25,053 | 5.69972 | 1.03237 | 0.87406 | 3.7731 | 78.99 | -0.2347 | -0.0687 | 0.166 | 1,215.7358 | 0.089041 | -419.453193 | -419.445818 | -419.444874 | -419.485159 | 27.906 | O=C1OC=C(C=C1)C#C | C#Cc1ccc(=O)oc1 | false | CCC1CCC(C)CC1 | O=c1cccco1 | 120.107 | 32.913 | 0.6211 | 2 | 0 |
54,375 | 3.21349 | 1.35263 | 1.2668 | 3.4575 | 76.92 | -0.2396 | 0.0267 | 0.2663 | 1,065.5751 | 0.14906 | -401.936892 | -401.928966 | -401.928022 | -401.969628 | 30.572 | NC(=O)C12C3CC1CC23 | NC(=O)C12C3CC1C2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CC3C1C23 | 123.155 | 31.3314 | 0.1277 | 1 | 1 |
4,895 | 4.88603 | 1.40633 | 1.15634 | 2.3042 | 61.89 | -0.1979 | 0.0181 | 0.216 | 988.6318 | 0.107651 | -415.874081 | -415.866422 | -415.865478 | -415.90643 | 27.598 | OCC1=CNC(=N)O1 | N=c1[nH]cc(CO)o1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 114.104 | 24.8362 | -0.42053 | 3 | 3 |
17,861 | 4.40375 | 1.69157 | 1.51992 | 1.7358 | 72.45 | -0.2518 | 0.101 | 0.3528 | 904.8825 | 0.153988 | -347.734813 | -347.727758 | -347.726814 | -347.765794 | 27.868 | CC1OC11C2CC1C2 | CC1OC12C1CC2C1 | false | CC1CC12C1CC2C1 | C1C2CC1C21CO1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
31,189 | 1.92393 | 1.66817 | 0.94913 | 2.7917 | 88.85 | -0.1973 | 0.0186 | 0.2159 | 1,247.2905 | 0.147622 | -364.831695 | -364.822676 | -364.821732 | -364.865914 | 33.823 | CCC1=C(C=CN1)C#C | C#Cc1cc[nH]c1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.167 | 38.1057 | 1.5584 | 0 | 1 |
13,652 | 5.81214 | 0.9349 | 0.85324 | 1.4683 | 82.45 | -0.2302 | -0.0147 | 0.2155 | 1,296.3187 | 0.104872 | -345.330384 | -345.322117 | -345.321172 | -345.363332 | 30.07 | OC1CC1C#CC#C | C#CC#CC1CC1O | false | CCCCC1CC1C | C1CC1 | 106.124 | 30.7228 | 0.0038 | 1 | 1 |
111,853 | 2.28748 | 1.37609 | 1.08875 | 1.4798 | 85.63 | -0.2298 | 0.0882 | 0.318 | 1,269.4256 | 0.205886 | -388.288466 | -388.27899 | -388.278046 | -388.322943 | 35.804 | CCC1C2OCCC12C | CCC1C2OCCC12C | true | CCC1C2CCCC12C | C1CC2CC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
128,878 | 3.63088 | 1.34473 | 0.99375 | 5.4901 | 76.42 | -0.2568 | -0.0131 | 0.2437 | 1,109.2627 | 0.10417 | -395.733114 | -395.726137 | -395.725193 | -395.765013 | 25.631 | N#CC1=C2CCN2N=C1 | N#Cc1cnn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(n1)CC2 | 119.127 | 30.646 | 0.31088 | 3 | 0 |
65,562 | 3.59976 | 0.95011 | 0.88252 | 1.4097 | 78.37 | -0.246 | 0.0744 | 0.3205 | 1,387.1755 | 0.181298 | -424.180966 | -424.171667 | -424.170722 | -424.215872 | 34.04 | CC1(CC2CO2)COC1 | CC1(CC2CO2)COC1 | true | CC1(CC2CC2)CCC1 | C1OCC1CC1CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
99,773 | 1.83248 | 1.34024 | 0.92 | 2.5295 | 81.16 | -0.247 | 0.0693 | 0.3164 | 1,376.7904 | 0.204257 | -425.405763 | -425.395171 | -425.394227 | -425.441309 | 39.459 | CC(O)C(CO)C1CC1 | CC(O)C(CO)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
20,422 | 6.31947 | 1.51227 | 1.3481 | 2.6627 | 60.59 | -0.2618 | -0.0408 | 0.221 | 875.0871 | 0.09594 | -394.718291 | -394.711889 | -394.710944 | -394.749724 | 23.305 | C1CN1C1=CON=N1 | c1onnc1N1CC1 | false | C1CCC(C2CC2)C1 | c1onnc1N1CC1 | 111.104 | 26.511 | -0.1104 | 4 | 0 |
46,790 | 2.77459 | 1.57243 | 1.23757 | 3.7612 | 78.4 | -0.2339 | 0.0247 | 0.2586 | 1,063.9569 | 0.174791 | -403.181226 | -403.173766 | -403.172822 | -403.213046 | 30.406 | O=C1CCC2CC(C2)N1 | O=C1CCC2CC(C2)N1 | true | CC1CCC2CC(C1)C2 | O=C1CCC2CC(C2)N1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
39,520 | 3.00672 | 1.85439 | 1.50098 | 1.4169 | 79.46 | -0.2309 | 0.0011 | 0.2321 | 932.0786 | 0.163043 | -385.863283 | -385.856689 | -385.855745 | -385.893864 | 27.848 | C1C=C2COCC3C1C23 | C1=C2COCC3C(C1)C23 | false | C1CC2CCC3C(C1)C23 | C1=C2COCC3C(C1)C23 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
2,201 | 4.30733 | 2.37859 | 1.67745 | 2.586 | 55.65 | -0.244 | 0.0238 | 0.2678 | 737.3319 | 0.112938 | -361.726166 | -361.718687 | -361.717743 | -361.757895 | 25.479 | CN1CC(O)C1=O | CN1CC(O)C1=O | true | CC1CC(C)C1C | O=C1CCN1 | 101.105 | 23.6438 | -1.1807 | 2 | 1 |
47,598 | 2.37086 | 1.80219 | 1.18664 | 3.5175 | 71.62 | -0.2175 | -0.0357 | 0.1818 | 1,045.4433 | 0.150222 | -439.06938 | -439.061776 | -439.060832 | -439.102149 | 28.927 | O=C1CNCC2COC12 | O=C1CNCC2COC12 | true | CC1CCCC2CCC12 | O=C1CNCC2COC12 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
25,275 | 3.2687 | 1.76517 | 1.15449 | 3.3798 | 73.17 | -0.2174 | -0.0016 | 0.2158 | 985.6441 | 0.116218 | -416.892249 | -416.885208 | -416.884264 | -416.924571 | 26.496 | O=C1NCC2=CC=CN12 | O=C1NCc2cccn21 | false | CC1CCC2CCCC12 | O=C1NCc2cccn21 | 122.127 | 32.0657 | 0.5594 | 2 | 1 |
129,694 | 3.39856 | 1.25353 | 0.91665 | 2.9151 | 70.83 | -0.2082 | -0.0543 | 0.154 | 1,167.0367 | 0.101636 | -470.033931 | -470.02549 | -470.024546 | -470.066796 | 30.784 | NC1=C(NN=C1O)C=O | Nc1c(O)n[nH]c1C=O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.103 | 30.0524 | -0.49 | 4 | 3 |
68,684 | 2.60082 | 1.81273 | 1.5122 | 1.2944 | 82 | -0.2386 | 0.009 | 0.2477 | 993.6224 | 0.185066 | -387.10813 | -387.100625 | -387.099681 | -387.139312 | 31.672 | CC12CC(CCO1)C=C2 | CC12C=CC(CCO1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2CC1CCO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
93,198 | 2.89005 | 1.46378 | 1.01674 | 4.7771 | 62.68 | -0.2613 | -0.0875 | 0.1738 | 1,114.0892 | 0.111236 | -494.942248 | -494.934107 | -494.933163 | -494.97561 | 29.459 | CC1OCC(=O)C(=O)O1 | CC1OCC(=O)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1COCOC1=O | 130.099 | 26.513 | -0.5251 | 4 | 0 |
111,992 | 4.23607 | 1.10787 | 0.97646 | 2.7241 | 77.36 | -0.2449 | -0.0051 | 0.2398 | 1,266.7606 | 0.157599 | -422.999343 | -422.9905 | -422.989556 | -423.032892 | 32.947 | COC1C=CC2(C)OC12 | COC1C=CC2(C)OC12 | true | CCC1CCC2(C)CC12 | C1=CC2OC2C1 | 126.155 | 33.215 | 0.7287 | 2 | 0 |
44,606 | 2.91515 | 1.84448 | 1.48571 | 2.6916 | 70.07 | -0.2348 | -0.0179 | 0.2169 | 908.4432 | 0.138382 | -421.841682 | -421.835079 | -421.834135 | -421.872788 | 26.73 | O=C1CC2C3OCC1C23 | O=C1CC2C3OCC1C23 | true | CC1CC2C3CCC1C32 | O=C1CC2C3OCC1C23 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
38,272 | 3.13462 | 1.63637 | 1.34267 | 1.8596 | 78.41 | -0.2257 | 0.0715 | 0.2972 | 1,004.3807 | 0.174779 | -403.060303 | -403.053532 | -403.052588 | -403.091098 | 28.768 | C1N2CC11CCOCC21 | C1CC23CN(C2)C3CO1 | false | C1CCC23CC(C2)C3C1 | C1CC23CN(C2)C3CO1 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
65,629 | 3.29071 | 1.27213 | 1.15382 | 1.0092 | 81.32 | -0.2532 | 0.0301 | 0.2833 | 1,136.2052 | 0.158064 | -385.825003 | -385.816361 | -385.815417 | -385.858134 | 33.742 | OC1(CC2CCC12)C#C | C#CC1(O)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
75,128 | 2.95982 | 1.33894 | 1.00655 | 3.8157 | 71.89 | -0.2241 | -0.0236 | 0.2006 | 1,156.1631 | 0.136838 | -455.152382 | -455.144049 | -455.143105 | -455.185737 | 31.21 | NC1=NCC(=O)COC1 | NC1=NCC(=O)COC1 | true | CC1CCCC(C)CC1 | O=C1CN=CCOC1 | 128.131 | 32.3154 | -1.0571 | 4 | 1 |
120,875 | 4.88125 | 0.78112 | 0.73508 | 1.8828 | 83.59 | -0.2028 | 0.0783 | 0.2811 | 1,625.4984 | 0.192791 | -404.297089 | -404.287442 | -404.286498 | -404.33172 | 36.366 | CCCN1CC2(O)CC12 | CCCN1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1NC2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
133,431 | 3.16909 | 1.4389 | 0.98959 | 4.1085 | 61.28 | -0.2389 | -0.0465 | 0.1924 | 1,048.1708 | 0.078644 | -510.110103 | -510.102933 | -510.101989 | -510.142081 | 26.75 | FC1=NNC(=O)C(=N)N1 | N=c1[nH]c(F)n[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]cn[nH]c1=O | 130.082 | 25.0211 | -1.28343 | 3 | 3 |
27,379 | 2.02799 | 1.86569 | 0.97378 | 5.4788 | 74.21 | -0.1982 | 0.0089 | 0.2071 | 1,132.3809 | 0.115713 | -450.180314 | -450.172547 | -450.171602 | -450.212356 | 30.329 | NC1=CC(=N)N=C(O)N1 | N=c1cc(N)[nH]c(O)n1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cn1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
55,061 | 2.92191 | 1.17292 | 0.90748 | 3.631 | 75.24 | -0.2436 | 0.0367 | 0.2803 | 1,269.5125 | 0.134606 | -417.980951 | -417.971679 | -417.970735 | -418.015576 | 34.062 | NC(=O)N1CC1CC#C | C#CCC1CN1C(N)=O | false | CCCC1CC1C(C)C | C1CN1 | 124.143 | 33.5274 | -0.2274 | 1 | 1 |
19,951 | 3.8772 | 1.50301 | 1.149 | 2.4827 | 69.62 | -0.2407 | -0.0234 | 0.2173 | 1,035.8099 | 0.142108 | -363.837603 | -363.829956 | -363.829011 | -363.870204 | 28.282 | O=C1CNC1C1CC1 | O=C1CNC1C1CC1 | true | CC1CCC1C1CC1 | O=C1CNC1C1CC1 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
26,508 | 3.70612 | 1.26979 | 1.02822 | 3.5768 | 75 | -0.2104 | 0.0319 | 0.2424 | 1,145.3657 | 0.137406 | -418.029222 | -418.021334 | -418.02039 | -418.061748 | 30.672 | OC1(CC1)C1=CNC=N1 | OC1(c2c[nH]cn2)CC1 | false | CC1(C2CCCC2)CC1 | c1nc(C2CC2)c[nH]1 | 124.143 | 31.7185 | 0.3911 | 2 | 2 |
161 | 7.8609 | 7.51415 | 4.27374 | 1.3482 | 38.2 | -0.2572 | 0.0865 | 0.3437 | 333.797 | 0.092697 | -268.273739 | -268.269015 | -268.268071 | -268.302293 | 15.172 | C1COCO1 | C1COCO1 | true | C1CCCC1 | C1COCO1 | 74.079 | 16.771 | -0.0093 | 2 | 0 |
91,167 | 2.41045 | 1.78832 | 1.47634 | 1.3784 | 81.77 | -0.2343 | 0.0107 | 0.245 | 1,024.6188 | 0.184089 | -387.096706 | -387.088771 | -387.087827 | -387.12849 | 32.463 | CC1OC2C=CC1C2C | CC1OC2C=CC1C2C | true | CC1CC2CCC1C2C | C1=CC2CC1CO2 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
109,535 | 2.01406 | 1.28383 | 1.10221 | 1.7606 | 75.67 | -0.234 | 0.0661 | 0.3001 | 1,252.4959 | 0.177938 | -461.33288 | -461.321763 | -461.320819 | -461.368324 | 40.906 | CC1(O)C(CO)C1(C)O | CC1(O)C(CO)C1(C)O | true | CCC1C(C)(C)C1(C)C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
55,708 | 3.1048 | 1.0691 | 0.87309 | 3.6895 | 78.9 | -0.2386 | -0.0309 | 0.2077 | 1,341.3906 | 0.144562 | -401.905418 | -401.895728 | -401.894784 | -401.940874 | 35.138 | CC(=O)CC1(CN1)C#C | C#CC1(CC(C)=O)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
44,726 | 2.42571 | 1.74192 | 1.22202 | 5.1569 | 65.75 | -0.2672 | -0.0525 | 0.2146 | 988.2353 | 0.100177 | -436.668482 | -436.661021 | -436.660077 | -436.701137 | 27.357 | O=C1CC2OC(C#N)C12 | N#CC1OC2CC(=O)C12 | false | CCC1CC2CC(C)C12 | O=C1CC2OCC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
71,359 | 2.88708 | 1.99488 | 1.56596 | 0.6957 | 73.79 | -0.2302 | 0.0628 | 0.293 | 899.5097 | 0.148968 | -401.853288 | -401.846525 | -401.845581 | -401.884015 | 28.139 | CC12CN3C1C1OC1C23 | CC12CN3C1C1OC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C3C4OC4C2N13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
121,753 | 6.28707 | 0.52112 | 0.4885 | 3.0259 | 77.12 | -0.2656 | 0.0199 | 0.2855 | 2,246.319 | 0.179529 | -461.400431 | -461.389213 | -461.388269 | -461.439104 | 37.785 | CCOC(=O)CCCO | CCOC(=O)CCCO | true | CCCCC(C)CCC | 132.159 | 32.9528 | 0.322 | 3 | 1 | |
73,427 | 2.86181 | 1.88873 | 1.39365 | 0.0584 | 84.48 | -0.2011 | 0.0831 | 0.2842 | 1,000.2531 | 0.184938 | -349.909681 | -349.90225 | -349.901306 | -349.941467 | 30.869 | CC12CCC3C4C3C1C24 | CC12CCC3C4C3C1C42 | false | CC12CCC3C4C3C1C42 | C1CC2C3C4C1C4C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
94,651 | 3.48088 | 0.85131 | 0.72922 | 3.6674 | 77.29 | -0.2452 | 0.0333 | 0.2785 | 1,560.3993 | 0.170725 | -440.294266 | -440.284639 | -440.283695 | -440.330357 | 33.911 | CC1COC1CNC=O | CC1COC1CNC=O | true | CCCCC1CCC1C | C1COC1 | 129.159 | 32.9707 | -0.2327 | 2 | 1 |
31,999 | 3.68715 | 1.2954 | 0.97932 | 1.0592 | 81.46 | -0.1748 | 0.0598 | 0.2346 | 1,204.4424 | 0.149013 | -401.936405 | -401.928246 | -401.927302 | -401.969613 | 30.234 | COC1=CC=C2CCN12 | COc1ccc2n1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 123.155 | 34.688 | 1.0528 | 2 | 0 |
35,304 | 5.87895 | 0.95568 | 0.89991 | 2.957 | 78.62 | -0.2577 | -0.002 | 0.2558 | 1,246.5646 | 0.112404 | -379.601014 | -379.593019 | -379.592075 | -379.633664 | 30.091 | C#CC1CC2(NC12)C#N | C#CC1CC2(C#N)NC12 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 118.139 | 32.2077 | -0.12632 | 2 | 1 |
2,107 | 4.64947 | 2.42077 | 1.74072 | 0.1906 | 60.74 | -0.233 | 0.096 | 0.329 | 748.2453 | 0.149652 | -346.856186 | -346.849489 | -346.848544 | -346.886477 | 25.53 | CC1COCCO1 | CC1COCCO1 | true | CC1CCCCC1 | C1COCCO1 | 102.133 | 26.233 | 0.4217 | 2 | 0 |
113,881 | 3.99445 | 0.71625 | 0.65858 | 1.5465 | 76.27 | -0.2441 | -0.0141 | 0.23 | 1,721.7046 | 0.168884 | -440.273897 | -440.263649 | -440.262704 | -440.310899 | 36.004 | CC(=O)CC1NC1CO | CC(=O)CC1NC1CO | true | CCC1CC1CC(C)C | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
128,104 | 1.85034 | 1.82814 | 0.98853 | 3.2465 | 79.1 | -0.2186 | 0.0038 | 0.2224 | 1,231.0952 | 0.15805 | -419.207614 | -419.197755 | -419.196811 | -419.24303 | 34.617 | CNC1=C(C)ON=C1C | CNc1c(C)noc1C | false | CCC1C(C)CCC1C | c1cnoc1 | 126.159 | 35.5237 | 1.33314 | 3 | 1 |
4,424 | 3.97092 | 2.08146 | 1.36563 | 3.6725 | 56.03 | -0.2546 | -0.0585 | 0.196 | 800.892 | 0.073679 | -434.610401 | -434.60438 | -434.603436 | -434.640687 | 22.453 | OC1=NC=CC(=O)O1 | O=c1ccnc(O)o1 | false | CC1CCCC(C)C1 | O=c1ccnco1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
65,360 | 4.19335 | 1.01535 | 0.91935 | 2.8258 | 74.01 | -0.2637 | -0.0014 | 0.2622 | 1,269.4275 | 0.135254 | -417.970215 | -417.961451 | -417.960507 | -418.00379 | 31.914 | CC1(OC1C1CN1)C#N | CC1(C#N)OC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1NC1C1CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
72,439 | 2.35472 | 2.21786 | 1.54066 | 2.7395 | 72.89 | -0.25 | 0.0861 | 0.3361 | 929.5631 | 0.160923 | -423.020058 | -423.012966 | -423.012022 | -423.051061 | 29.444 | CC12CCC(O1)C1OC21 | CC12CCC(O1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1CC2OC1C1OC21 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
65,802 | 3.73505 | 0.77575 | 0.74368 | 0.8899 | 91.97 | -0.2548 | 0.0598 | 0.3146 | 1,639.6469 | 0.204006 | -351.119381 | -351.109256 | -351.108312 | -351.154674 | 38.308 | CC1(CCC#C)CCC1 | C#CCCC1(C)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
58,821 | 3.31047 | 1.27041 | 1.10405 | 3.5189 | 77.85 | -0.2162 | 0.059 | 0.2752 | 1,174.2921 | 0.169172 | -403.048387 | -403.039736 | -403.038792 | -403.081568 | 33.726 | CC(C)C12NC1C1OC21 | CC(C)C12NC1C1OC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
6,465 | 3.70058 | 1.44453 | 1.3029 | 4.2568 | 67.89 | -0.2693 | 0.0152 | 0.2845 | 1,017.5859 | 0.1523 | -384.986329 | -384.977926 | -384.976982 | -385.019128 | 31.137 | CCC1(C)CC(=O)O1 | CCC1(C)CC(=O)O1 | true | CCC1(C)CC(C)C1 | O=C1CCO1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
8,389 | 5.01832 | 1.25662 | 1.15791 | 2.368 | 73.14 | -0.2133 | 0.0842 | 0.2975 | 1,110.5445 | 0.163754 | -365.01806 | -365.009635 | -365.008691 | -365.050797 | 31.155 | CC1OC11CN(C)C1 | CC1OC12CN(C)C2 | false | CC1CC2(C1)CC2C | C1NCC12CO2 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
53,836 | 3.97273 | 0.9363 | 0.80517 | 1.9747 | 71.65 | -0.2397 | -0.0395 | 0.2002 | 1,415.3465 | 0.135363 | -455.165398 | -455.156232 | -455.155288 | -455.200699 | 33.19 | NC(=N)C(=O)OC1CC1 | N=C(N)C(=O)OC1CC1 | false | CC(C)C(C)CC1CC1 | C1CC1 | 128.131 | 31.0281 | -0.37203 | 3 | 2 |
10,825 | 4.14351 | 1.47911 | 1.18836 | 2.6437 | 71.82 | -0.211 | -0.0146 | 0.1965 | 1,036.5229 | 0.166873 | -365.091446 | -365.083563 | -365.082619 | -365.123626 | 30.117 | CC1CCC(=O)CN1 | CC1CCC(=O)CN1 | true | CC1CCC(C)CC1 | O=C1CCCNC1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
69,627 | 3.38125 | 1.21607 | 1.15711 | 0.6947 | 79.93 | -0.2066 | 0.0344 | 0.241 | 1,119.2143 | 0.1339 | -384.579567 | -384.571476 | -384.570532 | -384.61167 | 32.739 | OC12CC1C1(CC21)C#C | C#CC12CC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
73,590 | 2.41207 | 1.92308 | 1.46972 | 4.0859 | 70.05 | -0.2255 | 0.0649 | 0.2903 | 945.3073 | 0.149252 | -439.025469 | -439.01817 | -439.017226 | -439.056862 | 29.617 | OC12COCC1C1NC21 | OC12COCC1C1NC12 | false | CC12CCCC1C1CC12 | C1OCC2C1C1NC21 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
96,439 | 2.8009 | 1.2338 | 1.01196 | 2.7144 | 71.66 | -0.2399 | -0.0231 | 0.2169 | 1,199.5174 | 0.159857 | -460.174203 | -460.165664 | -460.16472 | -460.207887 | 32.04 | OC1COCCC1C=O | O=CC1CCOCC1O | false | CCC1CCCCC1C | C1CCOCC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
60,266 | 3.97997 | 0.81996 | 0.80584 | 2.4956 | 75.96 | -0.2442 | 0.0238 | 0.2681 | 1,505.1475 | 0.170985 | -440.30039 | -440.291076 | -440.290132 | -440.335383 | 33.835 | CC(O)CC1COC=N1 | CC(O)CC1COC=N1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
48,589 | 3.29048 | 1.49488 | 1.30235 | 2.6659 | 72.96 | -0.2301 | -0.0318 | 0.1983 | 992.3751 | 0.137476 | -417.928623 | -417.92156 | -417.920615 | -417.960467 | 28.007 | O=CC12CC(N1)C1NC21 | O=CC12CC(N1)C1NC12 | false | CCC12CC(C1)C1CC12 | C1C2NC1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
87,191 | 3.39174 | 0.98456 | 0.86898 | 3.9411 | 79.82 | -0.2338 | 0.0248 | 0.2585 | 1,408.5008 | 0.181036 | -420.428211 | -420.417683 | -420.416739 | -420.463965 | 38.23 | CC1NC1(C)CC(N)=O | CC1NC1(C)CC(N)=O | true | CC(C)CC1(C)CC1C | C1CN1 | 128.175 | 34.8141 | -0.3878 | 2 | 2 |
103,412 | 2.49676 | 1.40902 | 1.21716 | 2.3862 | 78.04 | -0.244 | 0.0609 | 0.305 | 1,142.3046 | 0.181416 | -424.195317 | -424.185942 | -424.184998 | -424.22891 | 36.212 | CC1C2CC2C1(O)CO | CC1C2CC2C1(O)CO | true | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
59,849 | 3.06082 | 0.92793 | 0.79901 | 9.1228 | 74.99 | -0.2279 | -0.0288 | 0.1991 | 1,479.7738 | 0.157851 | -456.399811 | -456.389728 | -456.388783 | -456.435829 | 36.171 | CC(C)NC(=[NH2+])C([O-])=O | CC(C)NC(=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.147 | 30.2111 | -3.1081 | 2 | 2 | |
56,565 | 2.7724 | 1.0482 | 0.99788 | 5.4693 | 69.24 | -0.2495 | -0.0022 | 0.2473 | 1,250.172 | 0.136326 | -451.354096 | -451.343942 | -451.342998 | -451.389827 | 35.993 | NC(C#N)C(N)C(N)=O | N#CC(N)C(N)C(N)=O | false | CCC(C)C(C)C(C)C | 128.135 | 30.7582 | -2.35012 | 4 | 3 | |
48,725 | 2.95365 | 1.6396 | 1.33677 | 3.0839 | 79.94 | -0.2437 | -0.0129 | 0.2308 | 1,002.1708 | 0.161488 | -385.867298 | -385.860293 | -385.859349 | -385.898595 | 28.908 | O=CC12CC1C1CC2C1 | O=CC12CC1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1C1CC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
12,466 | 3.45929 | 1.89904 | 1.36865 | 2.7283 | 70.72 | -0.2379 | -0.0524 | 0.1854 | 903.9475 | 0.144276 | -363.875334 | -363.868066 | -363.867122 | -363.906985 | 27.659 | O=C1CCCNC=C1 | O=C1C=CNCCC1 | false | CC1CCCCCC1 | O=C1C=CNCCC1 | 111.144 | 31.3837 | 0.4526 | 2 | 1 |
55,764 | 3.918 | 1.04777 | 1.00907 | 1.8316 | 76.36 | -0.2535 | 0.0148 | 0.2683 | 1,274.4909 | 0.157753 | -423.034384 | -423.025423 | -423.024478 | -423.069145 | 32.686 | CC(=O)OC12CC1CC2 | CC(=O)OC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
94,464 | 2.7963 | 1.35613 | 1.16366 | 2.6498 | 78.08 | -0.2398 | 0.0734 | 0.3132 | 1,161.5344 | 0.182905 | -424.220993 | -424.212331 | -424.211387 | -424.254863 | 32.765 | CC1OCC11CCCO1 | CC1OCC12CCCO2 | false | CC1CCC12CCCC2 | C1COC2(C1)COC2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
98,655 | 4.56087 | 0.7932 | 0.76833 | 3.036 | 80.03 | -0.2614 | -0.024 | 0.2374 | 1,572.0257 | 0.181019 | -424.237309 | -424.227559 | -424.226615 | -424.273007 | 35.559 | CC1CC(C1)C(=O)CO | CC1CC(C(=O)CO)C1 | false | CCC(C)C1CC(C)C1 | C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
110,624 | 2.5068 | 1.34938 | 1.06549 | 1.6317 | 79.4 | -0.2163 | 0.0688 | 0.2851 | 1,203.9429 | 0.17002 | -403.045356 | -403.036539 | -403.035595 | -403.078689 | 33.979 | CC12C(CO)C1C1CN21 | CC12C(CO)C1C1CN12 | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
39,478 | 2.54799 | 1.72146 | 1.1637 | 2.3008 | 80.02 | -0.2339 | 0.0056 | 0.2395 | 1,087.3367 | 0.173067 | -403.134757 | -403.127018 | -403.126074 | -403.166646 | 31.031 | C1C2CCCOC=NC12 | C1=NC2CC2CCCO1 | false | C1CCCC2CC2CC1 | C1=NC2CC2CCCO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
70,985 | 3.12673 | 1.60874 | 1.47067 | 1.8288 | 80.69 | -0.2227 | 0.0068 | 0.2295 | 984.926 | 0.15895 | -385.763501 | -385.756142 | -385.755197 | -385.794598 | 30.814 | CC12CC3(COC13)C=C2 | CC12C=CC3(COC13)C2 | false | CC12CCC3(CCC13)C2 | C1=CC23COC2C1C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
1,400 | 7.03993 | 1.47308 | 1.26905 | 0.9885 | 54.96 | -0.2841 | -0.0074 | 0.2767 | 860.1507 | 0.09046 | -319.573727 | -319.566389 | -319.565445 | -319.605346 | 25.146 | NC(CC#N)C#N | N#CCC(N)C#N | false | CCCC(C)CC | 95.105 | 23.8184 | -0.24904 | 3 | 1 | |
101,677 | 1.96144 | 1.16573 | 0.82065 | 2.304 | 85.96 | -0.2471 | 0.0718 | 0.3189 | 1,531.0241 | 0.22577 | -426.631562 | -426.619915 | -426.618971 | -426.668948 | 42.158 | CCC(C)OC(C)CO | CCC(C)OC(C)CO | true | CCC(C)CC(C)CC | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
30,993 | 3.29875 | 1.20485 | 0.90666 | 5.1055 | 74.33 | -0.1667 | 0.045 | 0.2116 | 1,250.9577 | 0.138017 | -451.33864 | -451.329844 | -451.3289 | -451.371865 | 33.259 | NCC1=C(N)OC(=N)N1 | N=c1[nH]c(CN)c(N)o1 | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.135 | 31.2172 | -0.87193 | 4 | 4 |
130,237 | 3.18563 | 1.43592 | 0.99075 | 4.8011 | 71.18 | -0.2132 | -0.0506 | 0.1626 | 1,102.2746 | 0.101383 | -469.991518 | -469.983713 | -469.982769 | -470.023662 | 30.181 | NC1=NOC(=N)C=C1O | N=c1cc(O)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
83,630 | 2.12045 | 1.64031 | 1.3222 | 1.5095 | 84.27 | -0.2474 | 0.0597 | 0.307 | 1,128.0693 | 0.205161 | -388.268296 | -388.258912 | -388.257968 | -388.301828 | 36.919 | CC1(C)C(O)C2CCC12 | CC1(C)C(O)C2CCC21 | false | CC1C2CCC2C1(C)C | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
115,512 | 3.50914 | 0.84766 | 0.81126 | 0.6876 | 82.42 | -0.246 | 0.0809 | 0.3268 | 1,543.6272 | 0.20577 | -425.427246 | -425.417282 | -425.416338 | -425.463185 | 36.586 | COC1CCC(CO)C1 | COC1CCC(CO)C1 | true | CCC1CCC(CC)C1 | C1CCCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
121,243 | 2.69801 | 0.8607 | 0.71058 | 1.7966 | 83.02 | -0.244 | 0.0801 | 0.3241 | 1,665.5117 | 0.204351 | -425.399066 | -425.388566 | -425.387621 | -425.435371 | 37.56 | COC1CCC1CCO | COC1CCC1CCO | true | CCCC1CCC1CC | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
65,133 | 2.89639 | 1.35505 | 1.23314 | 1.5522 | 84.77 | -0.2241 | 0.0875 | 0.3116 | 1,147.8515 | 0.194946 | -367.147952 | -367.139399 | -367.138454 | -367.180855 | 33.976 | CC1(CC1)C1C2CCN12 | CC1(C2C3CCN32)CC1 | false | CC1(C2C3CCC32)CC1 | C1CC1C1C2CCN21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
79,916 | 2.57288 | 1.49889 | 1.27164 | 3.364 | 75.01 | -0.238 | 0.0068 | 0.2448 | 1,061.2259 | 0.135037 | -421.817604 | -421.809474 | -421.80853 | -421.850025 | 31.262 | CC1=CC2C(O)C1C2=O | CC1=CC2C(=O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1C2C=CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
93,246 | 2.73437 | 1.38776 | 0.98291 | 3.7425 | 72.53 | -0.2492 | 0.0078 | 0.257 | 1,217.4341 | 0.158501 | -460.20625 | -460.197271 | -460.196326 | -460.240078 | 33.148 | CC1COC(=O)C(C)O1 | CC1COC(=O)C(C)O1 | true | CC1CCC(C)C(C)C1 | O=C1COCCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
58,892 | 3.07843 | 1.29216 | 1.09018 | 1.0611 | 77.49 | -0.2266 | 0.0829 | 0.3096 | 1,198.9815 | 0.181623 | -424.209307 | -424.200309 | -424.199365 | -424.24288 | 34.449 | CC(C)C12CC1OCO2 | CC(C)C12CC1OCO2 | true | CC(C)C12CCCC1C2 | C1OC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
11,676 | 3.36349 | 1.8112 | 1.49015 | 1.6772 | 68.4 | -0.2475 | 0.0812 | 0.3287 | 914.0991 | 0.153391 | -384.877068 | -384.869255 | -384.868311 | -384.909123 | 29.713 | COC12CC(C1)C2O | COC12CC(C1)C2O | true | CCC12CC(C1)C2C | C1C2CC1C2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
128,716 | 6.98183 | 0.87667 | 0.78272 | 4.104 | 69.45 | -0.2671 | -0.0814 | 0.1857 | 1,370.9904 | 0.099946 | -473.814704 | -473.806639 | -473.805695 | -473.847864 | 28.192 | COC1=NOC(C=O)=C1 | COc1cc(C=O)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 127.099 | 28.4425 | 0.4957 | 4 | 0 |
11,504 | 4.37885 | 1.05208 | 0.94038 | 2.8842 | 72.52 | -0.257 | 0.0334 | 0.2904 | 1,244.7631 | 0.154109 | -343.975576 | -343.966945 | -343.966001 | -344.0094 | 30.854 | CC(CC1CN1)C#N | CC(C#N)CC1CN1 | false | CCC(C)CC1CC1 | C1CN1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
76,466 | 2.83524 | 1.4331 | 1.1751 | 1.3443 | 76 | -0.2345 | 0.0679 | 0.3024 | 1,107.3073 | 0.157856 | -422.923625 | -422.915135 | -422.914191 | -422.956578 | 32.591 | CC1C(O)C11C2CC1O2 | CC1C(O)C12C1CC2O1 | false | CC1C(C)C12C1CC2C1 | C1C2OC1C21CC1 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
44,414 | 3.69332 | 1.4714 | 1.45353 | 1.966 | 70.76 | -0.2528 | 0.0107 | 0.2635 | 937.9344 | 0.125524 | -437.76866 | -437.762113 | -437.761169 | -437.799419 | 26.839 | N=C1OC2C3CC12CO3 | N=C1OC2C3CC12CO3 | true | CC1CC2C3CCC12C3 | N=C1OC2C3CC12CO3 | 125.127 | 29.3897 | 0.15137 | 3 | 1 |
124,578 | 4.09207 | 0.9391 | 0.90172 | 3.2381 | 80.12 | -0.2597 | 0.011 | 0.2707 | 1,385.1935 | 0.172483 | -399.365604 | -399.356622 | -399.355678 | -399.400218 | 32.611 | CC(C)CN1C=NC=N1 | CC(C)Cn1cncn1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 125.175 | 34.86 | 0.9341 | 3 | 0 |
49,090 | 3.47949 | 1.50936 | 1.26545 | 2.6995 | 72.54 | -0.2374 | -0.0247 | 0.2126 | 996.8363 | 0.136635 | -421.805398 | -421.79824 | -421.797296 | -421.837022 | 27.974 | O=CC12CCC3OC1C23 | O=CC12CCC3OC1C32 | false | CCC12CCC3CC1C32 | C1CC2C3OC1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
108,429 | 2.23026 | 1.64373 | 1.2052 | 3.4805 | 79.1 | -0.238 | 0.032 | 0.27 | 1,121.7152 | 0.171504 | -403.166505 | -403.157789 | -403.156845 | -403.199851 | 33.08 | CCC12CCC1NC2=O | CCC12CCC1NC2=O | true | CCC12CCC1CC2C | O=C1NC2CCC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
90,057 | 4.13051 | 1.21722 | 1.20982 | 3.0159 | 72.08 | -0.2245 | -0.0169 | 0.2075 | 1,071.0742 | 0.122151 | -437.740749 | -437.733124 | -437.73218 | -437.772824 | 29.118 | CN1CC23OC(C12)C3=O | CN1CC23OC(C2=O)C13 | false | CC1CC23CC(C2C)C13 | O=C1C2OC13CNC23 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
97,255 | 3.30178 | 1.18617 | 0.94139 | 2.3783 | 78.86 | -0.2409 | 0.0229 | 0.2638 | 1,283.1832 | 0.171909 | -440.289746 | -440.280794 | -440.27985 | -440.324022 | 32.706 | CN=C1CCCOCO1 | CN=C1CCCOCO1 | true | CCC1CCCCCC1 | N=C1CCCOCO1 | 129.159 | 34.497 | 0.7992 | 3 | 0 |
39,735 | 3.78653 | 1.57152 | 1.37523 | 1.013 | 83.03 | -0.2088 | -0.0474 | 0.1615 | 975.7727 | 0.147898 | -364.663656 | -364.656764 | -364.65582 | -364.694508 | 28.835 | C1CC11C2C3N2CC=C13 | C1=C2C3C(N3C1)C21CC1 | false | C1CC2C3C1C3C21CC1 | C1=C2C3C(N3C1)C21CC1 | 119.167 | 34.032 | 0.773 | 1 | 0 |
51,826 | 3.35626 | 1.02251 | 0.82452 | 4.4533 | 73.68 | -0.2406 | -0.0162 | 0.2244 | 1,354.5957 | 0.147904 | -439.11744 | -439.108769 | -439.107825 | -439.152013 | 31.043 | N=C1OCCC1CC=O | N=C1OCCC1CC=O | true | CCCC1CCCC1C | N=C1CCCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
131,801 | 5.65602 | 0.65119 | 0.62248 | 5.7902 | 74.38 | -0.2501 | 0.0023 | 0.2525 | 1,750.633 | 0.148687 | -435.261342 | -435.252326 | -435.251381 | -435.296906 | 31.55 | OCCCC1=CN=NN1 | OCCCc1cnn[nH]1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 127.147 | 31.7895 | -0.2704 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.