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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
62,610 | 2.91936 | 1.75092 | 1.51683 | 0.9931 | 78.55 | -0.2154 | 0.0122 | 0.2276 | 949.1404 | 0.159536 | -385.858757 | -385.85122 | -385.850276 | -385.889976 | 31.536 | CC1(O)C2C3C=CC1C23 | CC1(O)C2C=CC3C2C31 | false | CC1(C)C2CCC3C2C31 | C1=CC2C3CC1C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
79,074 | 2.41159 | 1.95611 | 1.4733 | 1.1917 | 71.17 | -0.2385 | -0.0089 | 0.2296 | 942.2576 | 0.136657 | -417.961708 | -417.954241 | -417.953297 | -417.993225 | 29.51 | CC12C3C(O)C1N=CN23 | CC12C3N=CN1C2C3O | false | CC1C2CCC3C1C23C | C1=NC2CC3C2N13 | 124.143 | 32.3188 | -0.7857 | 3 | 1 |
69,148 | 2.90769 | 1.68678 | 1.31437 | 3.0241 | 73.83 | -0.2455 | -0.0126 | 0.2329 | 995.7161 | 0.136664 | -417.972498 | -417.965047 | -417.964103 | -418.004103 | 29.467 | CC12OC1C(=N)N1CC21 | CC12OC1C(=N)N1CC12 | false | CC1C2CC2C2(C)CC12 | N=C1C2OC2C2CN12 | 124.143 | 31.4987 | -0.18103 | 2 | 1 |
122,279 | 2.71275 | 0.84942 | 0.71932 | 3.0637 | 73.11 | -0.2585 | -0.0377 | 0.2208 | 1,585.5192 | 0.156097 | -460.143359 | -460.133306 | -460.132361 | -460.179488 | 35.056 | OCCCC1(CO1)C=O | O=CC1(CCCO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
65,679 | 3.95117 | 1.00587 | 0.95307 | 4.2318 | 76.57 | -0.2648 | 0.0063 | 0.2711 | 1,290.2964 | 0.158007 | -423.017183 | -423.008526 | -423.007582 | -423.050468 | 32.614 | CC1(OC=O)C2CCC12 | CC1(OC=O)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
104,748 | 2.53168 | 1.16172 | 0.91634 | 1.0944 | 85.37 | -0.2414 | 0.0454 | 0.2869 | 1,336.7888 | 0.179862 | -387.043902 | -387.033483 | -387.032539 | -387.079314 | 38.58 | CCC1(CO)CC1C#C | C#CC1CC1(CC)CO | false | CCC1CC1(CC)CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
53,904 | 2.08615 | 1.39099 | 0.92444 | 2.8986 | 76.73 | -0.2657 | -0.0366 | 0.2291 | 1,284.5281 | 0.145286 | -401.968126 | -401.958405 | -401.957461 | -402.004316 | 34.006 | CC(=O)C(C#N)C1CC1 | CC(=O)C(C#N)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
132,809 | 2.32442 | 1.76153 | 1.0021 | 2.4256 | 60.35 | -0.2543 | -0.0129 | 0.2414 | 1,025.7053 | 0.076017 | -529.891483 | -529.884656 | -529.883712 | -529.922864 | 26.019 | FC1=CC=CC(F)=C1F | Fc1cccc(F)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 132.084 | 26.316 | 2.1039 | 0 | 0 |
114,114 | 4.35801 | 0.89273 | 0.83496 | 2.6501 | 79.91 | -0.2437 | 0.0799 | 0.3236 | 1,483.2098 | 0.18028 | -424.182539 | -424.172908 | -424.171964 | -424.217376 | 35.191 | CCC12CC(OC)C1O2 | CCC12CC(OC)C1O2 | true | CCC1CC2(CC)CC12 | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
40,139 | 2.57254 | 1.55058 | 1.26762 | 1.459 | 82.52 | -0.2372 | 0.0716 | 0.3088 | 1,103.6721 | 0.182865 | -387.051194 | -387.042879 | -387.041935 | -387.08424 | 32.503 | C1CC11CCC11CCO1 | C1CC2(CCC23CC3)O1 | false | C1CC2(C1)CCC21CC1 | C1CC2(CCC23CC3)O1 | 124.183 | 34.201 | 1.7195 | 1 | 0 |
65,113 | 3.34251 | 1.26661 | 1.00862 | 1.1253 | 81.05 | -0.2301 | 0.0284 | 0.2585 | 1,231.1208 | 0.171711 | -403.162881 | -403.154061 | -403.153116 | -403.197643 | 32.506 | CC1(CC1)C1=NCCO1 | CC1(C2=NCCO2)CC1 | false | CC1(C2CCCC2)CC1 | C1COC(C2CC2)=N1 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
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 |
70,559 | 2.60311 | 1.45478 | 1.16463 | 1.9406 | 74.89 | -0.2369 | -0.0144 | 0.2226 | 1,106.2499 | 0.159682 | -423.044341 | -423.036073 | -423.035129 | -423.07732 | 32.28 | OC12CC1CCC(=O)C2 | O=C1CCC2CC2(O)C1 | false | CC1CCC2CC2(C)C1 | O=C1CCC2CC2C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
35,888 | 2.22331 | 1.58197 | 1.11812 | 6.6011 | 72.39 | -0.2692 | 0.0027 | 0.2719 | 1,092.4811 | 0.126565 | -396.95071 | -396.942337 | -396.941393 | -396.984869 | 29.722 | N#CC1CCNC1C#N | N#CC1CCNC1C#N | true | CCC1CCCC1CC | C1CCNC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
113,149 | 3.56268 | 0.74396 | 0.67647 | 1.8303 | 90.33 | -0.2412 | 0.0374 | 0.2786 | 1,784.2545 | 0.178613 | -387.060313 | -387.049163 | -387.048219 | -387.098379 | 38.656 | CCC1OC1(C)C#CC | CC#CC1(C)OC1CC | false | CCCC1(C)CC1CC | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
82,478 | 3.2135 | 1.44152 | 1.34244 | 1.7134 | 81.09 | -0.2524 | 0.0638 | 0.3162 | 1,061.2448 | 0.183432 | -387.056723 | -387.048711 | -387.047767 | -387.088623 | 32.695 | CC12CC3C(O)C(C1)C23 | CC12CC3C(O)C(C1)C32 | false | CC1C2CC3(C)CC1C23 | C1C2CC3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
80,537 | 2.1946 | 1.75692 | 1.29803 | 3.326 | 78.76 | -0.2319 | -0.0074 | 0.2244 | 1,076.4055 | 0.171281 | -403.132828 | -403.124432 | -403.123488 | -403.165402 | 32.689 | CC1CC2N(C)C1C2=O | CC1CC2C(=O)C1N2C | false | CC1CC2C(C)C1C2C | O=C1C2CCC1N2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
35,629 | 2.41381 | 1.76154 | 1.36528 | 1.1234 | 81.9 | -0.2197 | 0.0123 | 0.232 | 1,007.8096 | 0.14831 | -364.750916 | -364.743106 | -364.742162 | -364.78306 | 31.04 | C#CC1CC=CC2CN12 | C#CC1CC=CC2CN12 | true | CCC1CCCC2CC12 | C1=CC2CN2CC1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
108,331 | 2.70492 | 1.4879 | 1.24155 | 1.7872 | 81.07 | -0.2502 | 0.0718 | 0.3219 | 1,117.3305 | 0.182275 | -387.035095 | -387.026794 | -387.02585 | -387.067777 | 32.796 | CCC12CCC1C1OC21 | CCC12CCC1C1OC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
4,432 | 3.41118 | 1.93769 | 1.25505 | 5.2013 | 60.67 | -0.231 | 0.0198 | 0.2508 | 925.157 | 0.106176 | -419.746827 | -419.739287 | -419.738343 | -419.778632 | 26.965 | CC1=C(C)OC(=O)O1 | Cc1oc(=O)oc1C | false | CC1CC(C)C(C)C1 | O=c1occo1 | 114.1 | 26.718 | 0.84964 | 3 | 0 |
91,359 | 2.04907 | 1.91603 | 1.38154 | 1.4298 | 83.89 | -0.2543 | 0.0721 | 0.3264 | 1,073.1112 | 0.209029 | -388.313022 | -388.304832 | -388.303888 | -388.345222 | 33.774 | CC1CC2CC(O)C1C2 | CC1CC2CC(O)C1C2 | true | CC1CC2CC(C)C1C2 | C1CC2CCC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
30,733 | 2.89232 | 1.23465 | 0.92637 | 1.3956 | 84.08 | -0.1665 | 0.0594 | 0.2259 | 1,304.6499 | 0.171436 | -399.352458 | -399.342286 | -399.341342 | -399.387555 | 37.067 | CNC1=C(C)C(N)=CN1 | CNc1[nH]cc(N)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.175 | 39.4888 | 0.94702 | 2 | 3 |
99,401 | 2.06717 | 1.4385 | 0.85732 | 2.5394 | 82.45 | -0.2293 | -0.0717 | 0.1575 | 1,321.4888 | 0.132382 | -417.975453 | -417.964882 | -417.963938 | -418.012232 | 36.156 | CNC(=NC)C(=O)C#C | C#CC(=O)C(=NC)NC | false | CCC(C)C(CC)CC | 124.143 | 36.2587 | -0.5636 | 2 | 1 | |
33,102 | 4.49629 | 0.85174 | 0.74038 | 5.7349 | 72.03 | -0.214 | 0.0212 | 0.2352 | 1,504.851 | 0.136973 | -455.187047 | -455.178421 | -455.177477 | -455.221046 | 31.255 | C[NH2+]CC1=COC([O-])=N1 | C[NH2+]Cc1coc([O-])n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 27.5024 | -1.5586 | 3 | 1 |
93,069 | 2.21285 | 1.6345 | 0.98762 | 3.1425 | 79.1 | -0.2114 | 0.0175 | 0.229 | 1,197.7662 | 0.162146 | -419.26598 | -419.25753 | -419.256586 | -419.299035 | 32.479 | CC1CC=CNC(=O)N1 | CC1CC=CNC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NC=CCCN1 | 126.159 | 34.8864 | 0.5915 | 1 | 2 |
126,927 | 5.25038 | 0.91382 | 0.786 | 5.6594 | 80.11 | -0.2242 | -0.0462 | 0.178 | 1,426.8385 | 0.137644 | -414.208761 | -414.200334 | -414.19939 | -414.242977 | 30.1 | CCNC1=CN=NC=N1 | CCNc1cnncn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.147 | 33.9907 | 0.3034 | 4 | 1 |
54,826 | 2.64433 | 1.4013 | 1.11755 | 3.5975 | 77.55 | -0.2275 | -0.0102 | 0.2172 | 1,166.6208 | 0.15695 | -423.008388 | -422.999243 | -422.998299 | -423.042607 | 33.654 | CC(=O)C1C2COC12C | CC(=O)C1C2COC21C | false | CC(C)C1C2CCC21C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
75,666 | 2.85207 | 1.3418 | 1.11999 | 3.5653 | 71.15 | -0.2722 | -0.0427 | 0.2294 | 1,091.6708 | 0.111871 | -416.800743 | -416.79259 | -416.791646 | -416.833584 | 29.804 | CC1C(=O)N2CC12C#N | CC1C(=O)N2CC12C#N | true | CCC12CC1C(C)C2C | O=C1CC2CN12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
116,050 | 3.14829 | 1.23225 | 0.92366 | 2.0403 | 80.84 | -0.2253 | -0.0346 | 0.1907 | 1,255.347 | 0.160192 | -423.020996 | -423.01263 | -423.011686 | -423.054314 | 32.044 | OCC1OCC=CC=C1 | OCC1C=CC=CCO1 | false | CCC1CCCCCC1 | C1=CCOCC=C1 | 126.155 | 35.1058 | 0.4899 | 2 | 1 |
83,288 | 2.69377 | 1.28248 | 1.14689 | 1.9769 | 81.5 | -0.2151 | 0.0712 | 0.2863 | 1,191.0021 | 0.195686 | -404.327328 | -404.318468 | -404.317523 | -404.360525 | 34.591 | CN1C2CCC(O)CC12 | CN1C2CCC(O)CC21 | false | CC1CCC2C(C)C2C1 | C1CCC2NC2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
32,148 | 3.78665 | 1.14218 | 0.8872 | 1.0696 | 83.87 | -0.2248 | -0.0105 | 0.2143 | 1,313.0566 | 0.148573 | -402.02014 | -402.01155 | -402.010605 | -402.053831 | 31.339 | COC1=NC=CC(C)=C1 | COc1cc(C)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 35.526 | 1.39862 | 2 | 0 |
133,745 | 2.35126 | 1.21465 | 1.17024 | 0.9411 | 63.85 | -0.255 | 0.0736 | 0.3286 | 1,174.2644 | 0.154161 | -550.728325 | -550.718254 | -550.71731 | -550.762992 | 37.305 | CCC(C)(N)C(F)(F)F | CCC(C)(N)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 141.136 | 28.9384 | 1.6761 | 1 | 1 | |
97,371 | 3.04828 | 0.83885 | 0.71884 | 2.7601 | 87.85 | -0.2455 | 0.0283 | 0.2737 | 1,676.4331 | 0.191968 | -404.335571 | -404.325181 | -404.324237 | -404.371873 | 37.266 | CN=COC(C)C1CC1 | CN=COC(C)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
39,602 | 3.39265 | 1.50668 | 1.10691 | 1.8303 | 71.26 | -0.2542 | 0.0104 | 0.2647 | 1,061.2596 | 0.151582 | -439.09231 | -439.085528 | -439.084584 | -439.123355 | 27.379 | C1CC2OC=NC2CO1 | C1=NC2COCCC2O1 | false | C1CCC2CCCC2C1 | C1=NC2COCCC2O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
121,711 | 7.00866 | 0.57601 | 0.53762 | 4.5731 | 72.27 | -0.2525 | -0.0312 | 0.2214 | 1,985.6165 | 0.14489 | -476.258604 | -476.248209 | -476.247264 | -476.296016 | 34.344 | COCCC(=O)NC=O | COCCC(=O)NC=O | true | CCCCC(C)CCC | 131.131 | 30.6997 | -0.7045 | 3 | 1 | |
15,832 | 5.35318 | 0.94212 | 0.88625 | 1.4846 | 71.71 | -0.2634 | 0.0852 | 0.3486 | 1,368.8064 | 0.175716 | -386.122788 | -386.113667 | -386.112723 | -386.156963 | 33.058 | CCCC(O)C1CO1 | CCCC(O)C1CO1 | true | CCCC(C)C1CC1 | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
38,044 | 3.62781 | 1.79093 | 1.53889 | 1.1804 | 80.41 | -0.2021 | 0.0056 | 0.2077 | 901.9172 | 0.149969 | -364.745409 | -364.739159 | -364.738215 | -364.775431 | 27.571 | C1C2C=CC11C=CCN21 | C1=CC23C=CC(C2)N3C1 | false | C1CC2C3CCC2(C1)C3 | C1=CC23C=CC(C2)N3C1 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
39,080 | 3.35424 | 1.65525 | 1.42347 | 0.1199 | 86.36 | -0.2294 | 0.0199 | 0.2493 | 995.5701 | 0.186938 | -349.94696 | -349.940345 | -349.939401 | -349.977377 | 29.16 | C1C2CCC11C=CCC21 | C1=CC23CCC(C2)C3C1 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CCC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
72,262 | 2.7988 | 1.8672 | 1.65901 | 0.3472 | 77.26 | -0.214 | 0.09 | 0.3041 | 930.1063 | 0.173329 | -403.104062 | -403.096988 | -403.096044 | -403.134908 | 29.836 | CC12CC3COC1CN23 | CC12CC3COC1CN32 | false | CC12CC3CCC1CC32 | C1OC2CN3C1CC23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
43,521 | 2.44502 | 1.49284 | 1.08684 | 2.1578 | 68.91 | -0.2798 | -0.0202 | 0.2596 | 1,086.3732 | 0.100342 | -436.702956 | -436.695063 | -436.694119 | -436.736183 | 29.038 | N=C1OC(=O)CC1C#C | C#CC1CC(=O)OC1=N | false | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 123.111 | 30.7587 | 0.15997 | 3 | 1 |
128,029 | 4.93815 | 0.92113 | 0.78007 | 2.3324 | 77.37 | -0.2137 | -0.0018 | 0.2118 | 1,411.765 | 0.126591 | -430.25165 | -430.243353 | -430.242409 | -430.285087 | 29.809 | CN=CNC1=NNN=C1 | CN=CNc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 125.135 | 34.4214 | -0.1253 | 3 | 2 |
29,700 | 2.40933 | 1.52632 | 0.95195 | 1.2672 | 84.99 | -0.1617 | 0.0577 | 0.2193 | 1,249.4479 | 0.171026 | -399.358253 | -399.347835 | -399.34689 | -399.393429 | 37.467 | CN1C(N)=CC(N)=C1C | Cc1c(N)cc(N)n1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.175 | 38.9748 | 0.49792 | 3 | 2 |
9,414 | 5.53372 | 0.68035 | 0.63775 | 1.3466 | 82.54 | -0.2614 | 0.0813 | 0.3427 | 1,826.209 | 0.221455 | -351.413174 | -351.402237 | -351.401293 | -351.449833 | 38.544 | CCC(C)CCCO | CCC(C)CCCO | true | CCCCC(C)CC | 116.204 | 35.7748 | 1.805 | 1 | 1 | |
25,705 | 4.38353 | 0.79249 | 0.73967 | 2.083 | 78.65 | -0.2396 | 0.003 | 0.2426 | 1,552.5017 | 0.124213 | -400.756842 | -400.748014 | -400.74707 | -400.793032 | 30.125 | CC#CCC1=CN=CO1 | CC#CCc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 121.139 | 33.657 | 1.2404 | 2 | 0 |
130,041 | 3.34638 | 1.82745 | 1.1914 | 2.3698 | 68.61 | -0.2467 | -0.0212 | 0.2255 | 948.5515 | 0.10533 | -429.085803 | -429.079159 | -429.078215 | -429.116706 | 25.686 | NC1=NCC2=NC=NN12 | NC1=NCc2ncnn21 | false | CC1CCC2CCCC12 | C1=NCc2ncnn21 | 123.119 | 30.7464 | -1.0455 | 5 | 1 |
92,984 | 2.80009 | 1.14758 | 0.88404 | 0.8954 | 89.58 | -0.2372 | 0.0234 | 0.2606 | 1,358.4586 | 0.182169 | -349.937345 | -349.928158 | -349.927214 | -349.971292 | 35.339 | CC1CC=CC1CC#C | C#CCC1C=CCC1C | false | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
78,409 | 3.06455 | 1.42962 | 1.26592 | 3.7827 | 76.39 | -0.2168 | -0.0131 | 0.2037 | 1,061.1324 | 0.146975 | -401.889993 | -401.882334 | -401.88139 | -401.922035 | 30.282 | CN1C2C1C1C2CC1=O | CN1C2C3CC(=O)C3C21 | false | CC1CC2C1C1C(C)C21 | O=C1CC2C3NC3C12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
83,751 | 2.79677 | 1.61427 | 1.37963 | 3.1528 | 67.4 | -0.2392 | 0.0698 | 0.309 | 978.5764 | 0.135819 | -458.909286 | -458.901717 | -458.900772 | -458.941465 | 29.479 | OC1C2OCC3(CO3)C12 | OC1C2OCC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CO3)C12 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
89,203 | 2.45388 | 1.5448 | 1.23978 | 3.5404 | 76.02 | -0.2296 | -0.0276 | 0.202 | 1,099.8868 | 0.157113 | -423.021724 | -423.012856 | -423.011912 | -423.055171 | 33.384 | CC1OC2(C)C1CC2=O | CC1OC2(C)C(=O)CC12 | false | CC1CC2(C)C(C)CC12 | O=C1CC2COC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
62,038 | 3.91649 | 0.68737 | 0.60984 | 4.4569 | 84.46 | -0.2438 | 0.0377 | 0.2815 | 1,819.8225 | 0.181885 | -383.257565 | -383.247608 | -383.246664 | -383.293457 | 35.684 | CC(CCN1CC1)C#N | CC(C#N)CCN1CC1 | false | CCC(C)CCC1CC1 | C1CN1 | 124.187 | 35.834 | 0.85178 | 2 | 0 |
52,731 | 3.45154 | 0.65772 | 0.56985 | 4.1079 | 79.98 | -0.2483 | 0.022 | 0.2702 | 1,906.4443 | 0.145181 | -439.083395 | -439.072618 | -439.071674 | -439.122355 | 36.108 | CC#CC(O)CNC=O | CC#CC(O)CNC=O | true | CCCCC(C)CCC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
41,340 | 2.95198 | 1.7837 | 1.48742 | 1.6153 | 80.84 | -0.2354 | 0.0849 | 0.3204 | 970.7082 | 0.18665 | -387.081389 | -387.07466 | -387.073716 | -387.111993 | 29.209 | C1CC23COC(CC12)C3 | C1CC23COC(CC12)C3 | true | C1CC23CCC2CC1C3 | C1CC23COC(CC12)C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
84,581 | 2.85389 | 1.86758 | 1.32742 | 0.6327 | 68.29 | -0.2574 | -0.0028 | 0.2546 | 935.7853 | 0.127161 | -437.904376 | -437.897514 | -437.89657 | -437.935705 | 27.058 | OC1C=CC2N=COC12 | OC1C=CC2N=COC12 | true | CC1CCC2CCCC12 | C1=CC2N=COC2C1 | 125.127 | 32.2998 | -0.2872 | 3 | 1 |
93,680 | 2.85934 | 1.25491 | 1.20637 | 2.0111 | 80.4 | -0.2409 | 0.0092 | 0.2501 | 1,172.9461 | 0.18192 | -424.237091 | -424.227939 | -424.226995 | -424.270364 | 35.881 | CC1(C)OCC(O)C=C1 | CC1(C)C=CC(O)CO1 | false | CC1CCC(C)(C)CC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
131,289 | 2.76731 | 1.48101 | 0.96471 | 5.7343 | 60.83 | -0.2421 | -0.0301 | 0.212 | 1,094.2055 | 0.077264 | -505.965366 | -505.957794 | -505.95685 | -505.997757 | 27.229 | OC1=NN(C=O)C(=N)O1 | N=c1oc(O)nn1C=O | false | CCC1CC(C)CC1C | N=c1[nH]nco1 | 129.075 | 24.161 | -1.30053 | 6 | 2 |
72,196 | 3.25086 | 1.8069 | 1.57435 | 1.669 | 81.1 | -0.2162 | 0.0811 | 0.2973 | 938.2461 | 0.17357 | -365.966809 | -365.960006 | -365.959061 | -365.997422 | 29.125 | CC12CC3CC4C3C1N24 | CC12CC3CC4C3C1N42 | false | CC12CC3CC4C3C1C42 | C1C2CC3C4C2C1N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
70,865 | 2.6372 | 1.61905 | 1.21126 | 1.5261 | 86.75 | -0.2314 | 0.0935 | 0.3249 | 1,139.0876 | 0.192875 | -367.184925 | -367.175716 | -367.174772 | -367.217977 | 35.983 | CC12CC3(C)CC1(C)N23 | CC12CC3(C)N1C3(C)C2 | false | CC12CC3(C)C1C3(C)C2 | C1C2CC3C1N23 | 123.199 | 36.288 | 1.3855 | 1 | 0 |
57,823 | 4.10874 | 0.72405 | 0.63705 | 3.6691 | 88.19 | -0.2707 | -0.0917 | 0.179 | 1,670.4681 | 0.10856 | -420.585985 | -420.576249 | -420.575304 | -420.621321 | 34.438 | CC(O)C(=O)C#CC#C | C#CC#CC(=O)C(C)O | false | CCCCC(C)C(C)C | 122.123 | 33.2968 | -0.4271 | 2 | 1 | |
117,804 | 2.26978 | 1.17655 | 1.0393 | 1.9469 | 68.25 | -0.2701 | 0.0133 | 0.2834 | 1,255.6204 | 0.144874 | -476.209494 | -476.19911 | -476.198166 | -476.245339 | 36.267 | COCC(O)(CO)C#N | COCC(O)(C#N)CO | false | CCCC(C)(CC)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 | |
126,151 | 3.73362 | 0.91679 | 0.88131 | 0.5648 | 80.46 | -0.2564 | 0.0008 | 0.2571 | 1,421.319 | 0.172435 | -399.346915 | -399.337721 | -399.336777 | -399.382115 | 33.319 | CCC(C)C1=NNN=C1 | CCC(C)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.175 | 35.0887 | 1.3182 | 2 | 1 |
8,824 | 2.89851 | 1.64474 | 1.0906 | 2.5378 | 63.12 | -0.2611 | 0.0021 | 0.2632 | 1,045.9625 | 0.118759 | -396.014872 | -396.0058 | -396.004856 | -396.049329 | 30.743 | CNC(=O)C(N)C#N | CNC(=O)C(N)C#N | true | CCC(C)C(C)CC | 113.12 | 27.6551 | -1.41672 | 3 | 2 | |
41,288 | 2.98715 | 2.03074 | 1.83824 | 1.2541 | 74.23 | -0.2293 | 0.0615 | 0.2908 | 839.0015 | 0.150573 | -401.827564 | -401.821507 | -401.820563 | -401.857477 | 26.541 | C1OC23CC4N(CC124)C3 | C1C2N3CC14OCC24C3 | false | C1CC23CC4CC12CC43 | C1C2N3CC14OCC24C3 | 123.155 | 31.094 | -0.1567 | 2 | 0 |
124,242 | 2.67677 | 1.4765 | 0.96298 | 1.1568 | 73.29 | -0.2572 | -0.0498 | 0.2074 | 1,172.1577 | 0.122787 | -437.916606 | -437.907838 | -437.906893 | -437.950915 | 30.793 | CC(=O)C1=C(C)ON=C1 | CC(=O)c1cnoc1C | false | CC(C)C1CCCC1C | c1cnoc1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
43,072 | 2.92147 | 2.04411 | 1.56922 | 3.1348 | 68.23 | -0.2365 | -0.0379 | 0.1985 | 845.6356 | 0.115249 | -416.781274 | -416.775066 | -416.774122 | -416.811875 | 24.718 | O=C1C2CN3C=NC1C23 | O=C1C2CN3C=NC1C23 | true | CC1C2CCC3CC1C32 | O=C1C2CN3C=NC1C23 | 122.127 | 31.271 | -0.72 | 3 | 0 |
76,261 | 2.33736 | 1.52828 | 1.00873 | 5.7949 | 83.9 | -0.214 | -0.0077 | 0.2063 | 1,206.5476 | 0.171182 | -403.205672 | -403.196319 | -403.195375 | -403.239492 | 35.72 | CC1C(C)C(=O)C=C1N | CC1C(=O)C=C(N)C1C | false | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 125.171 | 35.6054 | 0.6839 | 2 | 1 |
110,394 | 4.66002 | 0.98785 | 0.93743 | 1.3867 | 80.03 | -0.2096 | 0.0728 | 0.2824 | 1,316.9428 | 0.170373 | -403.035151 | -403.02678 | -403.025836 | -403.068139 | 32.329 | CN1C2C3C(CO)C2C13 | CN1C2C3C(CO)C2C31 | false | CCC1C2C3C(C)C2C13 | C1C2C3NC2C13 | 125.171 | 32.8948 | -0.4629 | 2 | 1 |
92,604 | 2.51636 | 1.54351 | 1.35295 | 1.7041 | 81.76 | -0.2069 | 0.0789 | 0.2857 | 1,096.324 | 0.194794 | -404.335733 | -404.327022 | -404.326077 | -404.368486 | 34.155 | CN1CC2OCCC12C | CN1CC2OCCC21C | false | CC1CC2CCCC12C | C1CC2NCC2O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
40,186 | 3.3313 | 1.41118 | 1.19175 | 2.6406 | 77.88 | -0.2238 | 0.0683 | 0.2921 | 1,093.5376 | 0.173267 | -403.103044 | -403.095425 | -403.094481 | -403.135082 | 30.806 | C1NC11COC2CC2C1 | C1C2CC3(CN3)COC12 | false | C1CC2(CC2)CC2CC12 | C1C2CC3(CN3)COC12 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
131,998 | 4.36478 | 1.33301 | 1.09079 | 3.0929 | 57.16 | -0.2942 | -0.1349 | 0.1593 | 986.8345 | 0.05342 | -500.792147 | -500.785388 | -500.784444 | -500.824628 | 22.913 | O=N(=O)C1=NC=NN=N1 | O=[N+]([O-])c1ncnnn1 | false | CC(C)C1CCCCC1 | c1ncnnn1 | 127.063 | 24.2764 | -0.8252 | 6 | 0 |
3,141 | 4.38428 | 2.7132 | 1.95743 | 2.6185 | 59.32 | -0.2562 | 0.0256 | 0.2819 | 669.8761 | 0.114358 | -324.559213 | -324.553035 | -324.552091 | -324.589151 | 23.187 | N=C1OCC11CC1 | N=C1OCC12CC2 | false | CC1CCC12CC2 | N=C1OCC12CC2 | 97.117 | 25.3457 | 0.77407 | 2 | 1 |
54,678 | 2.89169 | 1.49465 | 0.99144 | 7.5448 | 70.67 | -0.2528 | -0.0572 | 0.1956 | 1,112.0171 | 0.113997 | -454.014372 | -454.006515 | -454.005571 | -454.047531 | 28.764 | [O-]C(=O)C1=CCNC1=[NH2+] | [NH2+]=C1NCC=C1C(=O)[O-] | false | CC(C)C1CCCC1C | [NH2+]=C1C=CCN1 | 126.115 | 28.0251 | -3.5765 | 2 | 2 |
100,720 | 2.79243 | 0.97319 | 0.77445 | 4.927 | 78.43 | -0.2505 | 0.015 | 0.2655 | 1,518.617 | 0.193431 | -441.526678 | -441.516212 | -441.515268 | -441.562664 | 38.443 | CCC(C)C([NH3+])C([O-])=O | CCC(C)C([NH3+])C(=O)[O-] | false | CCC(C)C(C)C(C)C | 131.175 | 31.1381 | -1.6071 | 2 | 1 | |
126,194 | 1.82291 | 1.74192 | 0.96471 | 2.3238 | 86.08 | -0.2194 | 0.0332 | 0.2525 | 1,289.7368 | 0.182397 | -383.317884 | -383.307733 | -383.306789 | -383.353501 | 36.278 | CCC1=C(C)NN=C1C | CCc1c(C)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 124.187 | 37.4397 | 1.58894 | 1 | 1 |
60,483 | 5.8527 | 0.509 | 0.48519 | 4.0342 | 77.85 | -0.2746 | 0.0119 | 0.2865 | 2,204.9485 | 0.168013 | -440.284391 | -440.273606 | -440.272662 | -440.321686 | 37.111 | CC(O)CCOCC#N | CC(O)CCOCC#N | true | CCCCCCC(C)C | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
47,022 | 3.68007 | 1.39475 | 1.05412 | 4.8077 | 75.02 | -0.2216 | -0.0298 | 0.1919 | 1,081.3462 | 0.126282 | -437.883464 | -437.876312 | -437.875367 | -437.915082 | 27.841 | O=C1COC2CNC2=C1 | O=C1C=C2NCC2OC1 | false | CC1CCC2CCC2C1 | O=C1C=C2NCC2OC1 | 125.127 | 30.8327 | -0.5586 | 3 | 1 |
104,149 | 2.68842 | 1.22313 | 1.06558 | 2.1921 | 76.42 | -0.2449 | 0.019 | 0.2639 | 1,236.8208 | 0.170255 | -440.315511 | -440.306031 | -440.305087 | -440.349911 | 34.977 | CC1=NC(C)(CO)CO1 | CC1=NC(C)(CO)CO1 | true | CCC1(C)CCC(C)C1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
108,193 | 3.08989 | 1.44178 | 1.32634 | 2.2041 | 77.4 | -0.2431 | 0.0864 | 0.3295 | 1,084.4325 | 0.184264 | -424.247161 | -424.239163 | -424.238219 | -424.279533 | 31.838 | CCC12CC(CO1)CO2 | CCC12CC(CO1)CO2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
111,794 | 2.41269 | 1.34709 | 1.09968 | 2.5449 | 77.66 | -0.243 | 0.0656 | 0.3086 | 1,193.4966 | 0.183907 | -424.200539 | -424.191864 | -424.190919 | -424.233808 | 33.774 | OCC1C2CCC1C2O | OCC1C2CCC1C2O | true | CCC1C2CCC1C2C | C1CC2CC1C2 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
4,335 | 4.1861 | 2.08249 | 1.39067 | 2.4911 | 50.84 | -0.2953 | -0.0756 | 0.2197 | 774.2143 | 0.062156 | -450.668179 | -450.6623 | -450.661356 | -450.698519 | 21.293 | OC1=NC(=O)OC=N1 | O=c1nc(O)nco1 | false | CC1CCCC(C)C1 | O=c1ncnco1 | 114.06 | 22.2328 | -0.8646 | 5 | 1 |
27,707 | 3.04743 | 1.29882 | 0.9115 | 1.1536 | 77 | -0.1758 | 0.015 | 0.1908 | 1,186.5697 | 0.101282 | -432.884068 | -432.875544 | -432.8746 | -432.916762 | 32.279 | NC1=C(NC(O)=N1)C#C | C#Cc1[nH]c(O)nc1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
14,598 | 14.35383 | 0.5909 | 0.57709 | 1.886 | 81.36 | -0.2477 | -0.0358 | 0.2118 | 1,782.6575 | 0.103755 | -345.359461 | -345.350607 | -345.349662 | -345.393998 | 30.081 | O=CCCC#CC#C | C#CC#CCCC=O | false | CCCCCCCC | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
28,378 | 3.17966 | 1.39548 | 0.97561 | 4.22 | 79.5 | -0.1961 | -0.0307 | 0.1653 | 1,155.9232 | 0.125214 | -434.10877 | -434.100621 | -434.099677 | -434.141225 | 31.304 | CC1=NC=C(O)NC1=N | Cc1ncc(O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
51,714 | 3.22212 | 0.96402 | 0.82671 | 3.4804 | 72.64 | -0.2268 | -0.0379 | 0.1889 | 1,377.4121 | 0.146206 | -439.100793 | -439.091996 | -439.091052 | -439.135736 | 31.544 | O=CCN1CCC(=O)C1 | O=CCN1CCC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCNC1 | 127.143 | 32.128 | -0.5399 | 3 | 0 |
131,759 | 2.60663 | 1.54929 | 0.97754 | 4.3447 | 72.66 | -0.2496 | -0.0576 | 0.192 | 1,128.6567 | 0.112547 | -453.915354 | -453.907155 | -453.906211 | -453.950182 | 29.447 | OCC1=NOC=CC1=N | N=c1cconc1CO | false | CCC1CCCCC1C | N=c1cconc1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
8,140 | 4.21344 | 1.63489 | 1.35179 | 1.95 | 73.72 | -0.2315 | 0.0113 | 0.2428 | 971.3151 | 0.152871 | -347.810504 | -347.802719 | -347.801775 | -347.842095 | 29.962 | CC1=CC2(C)OC2C1 | CC1=CC2(C)OC2C1 | true | CC1CC2CC2(C)C1 | C1=CC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
79,059 | 5.03135 | 1.14135 | 1.05277 | 1.6494 | 80.6 | -0.2114 | 0.0108 | 0.2221 | 1,178.9225 | 0.159694 | -385.836157 | -385.828435 | -385.827491 | -385.867923 | 31.113 | CC1=CC2C3C(O)C2C13 | CC1=CC2C3C(O)C2C13 | true | CC1CC2C3C(C)C2C13 | C1=CC2C3CC2C13 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
113,010 | 3.05155 | 1.02049 | 0.81987 | 4.1254 | 78.74 | -0.2399 | 0.0248 | 0.2647 | 1,422.7453 | 0.169226 | -440.286952 | -440.276994 | -440.27605 | -440.322917 | 34.646 | COC1CN(C=O)C1C | COC1CN(C=O)C1C | true | CCC1CC(CC)C1C | C1CNC1 | 129.159 | 33.029 | -0.1381 | 2 | 0 |
96,391 | 2.00441 | 1.63816 | 1.17082 | 1.478 | 83.8 | -0.2445 | 0.0527 | 0.2972 | 1,163.6646 | 0.182878 | -387.070593 | -387.061686 | -387.060741 | -387.103707 | 34.778 | CC1CCOCC1C#C | C#CC1COCCC1C | false | CCC1CCCCC1C | C1CCOCC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
42,364 | 2.41568 | 1.33758 | 0.93374 | 3.7694 | 74.34 | -0.253 | 0.0049 | 0.258 | 1,236.4293 | 0.13613 | -418.036178 | -418.027154 | -418.02621 | -418.071401 | 31.018 | O=C(CC#N)N1CCC1 | N#CCC(=O)N1CCC1 | false | CCCC(C)C1CCC1 | C1CNC1 | 124.143 | 31.427 | 0.13238 | 2 | 0 |
70,632 | 2.36699 | 1.53923 | 1.14566 | 0.7656 | 87.77 | -0.251 | 0.0572 | 0.3082 | 1,160.0527 | 0.182821 | -349.932539 | -349.923808 | -349.922864 | -349.965396 | 34.766 | CC12CC1CCC2C#C | C#CC1CCC2CC12C | false | CCC1CCC2CC12C | C1CC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
41,634 | 2.8118 | 1.86561 | 1.50698 | 3.6877 | 69.54 | -0.2297 | 0.0474 | 0.2771 | 921.7331 | 0.150587 | -439.032673 | -439.025737 | -439.024793 | -439.064875 | 27.186 | C1OC2C1NC1COC21 | C1OC2C1NC1COC12 | false | C1CC2C1CC1CCC12 | C1OC2C1NC1COC12 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
76,528 | 2.61998 | 1.2081 | 1.18635 | 3.3211 | 73.9 | -0.2417 | 0.0339 | 0.2755 | 1,160.9185 | 0.146652 | -439.086914 | -439.077655 | -439.076711 | -439.121003 | 33.577 | CC1C(O)C11CNC1=O | CC1C(O)C12CNC2=O | false | CC1CCC12C(C)C2C | O=C1NCC12CC2 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
11,926 | 3.19855 | 1.89291 | 1.53241 | 4.8195 | 67.1 | -0.2557 | -0.0068 | 0.2489 | 865.7429 | 0.11823 | -362.634806 | -362.627388 | -362.626444 | -362.666375 | 27.493 | CC12CC1(OC2)C#N | CC12COC1(C#N)C2 | false | CCC12CCC1(C)C2 | C1OC2CC12 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
58,832 | 3.39241 | 1.2789 | 1.10379 | 2.3932 | 74.87 | -0.1977 | 0.0605 | 0.2582 | 1,145.7305 | 0.158152 | -419.089158 | -419.080454 | -419.07951 | -419.122586 | 33.429 | CC(O)C12NC1C1NC21 | CC(O)C12NC1C1NC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1NC21 | 126.159 | 32.0472 | -1.5682 | 3 | 3 |
79,857 | 2.9227 | 1.73321 | 1.26998 | 0.385 | 79.71 | -0.2074 | 0.0936 | 0.301 | 1,039.8688 | 0.170577 | -403.074995 | -403.066767 | -403.065823 | -403.107965 | 32.001 | CN1C2C3COC2(C)C13 | CN1C2C3COC2(C)C31 | false | CC1C2C3CCC2(C)C13 | C1OC2C3NC2C13 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
73,865 | 2.9298 | 1.21248 | 0.93717 | 1.8767 | 86.4 | -0.2241 | 0.0322 | 0.2563 | 1,317.8533 | 0.181013 | -387.10058 | -387.091279 | -387.090335 | -387.134714 | 35.042 | CC1=C(C)CC2(CO2)C1 | CC1=C(C)CC2(CO2)C1 | true | CC1CC2(CC2)CC1C | C1=CCC2(C1)CO2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
34,044 | 3.07734 | 1.41563 | 1.21124 | 4.098 | 69.59 | -0.2549 | 0.009 | 0.2639 | 1,040.1799 | 0.124786 | -437.863284 | -437.855623 | -437.854678 | -437.895759 | 28.934 | N#CC12CC1OCCO2 | N#CC12CC1OCCO2 | true | CCC12CCCCC1C2 | C1COC2CC2O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
23,787 | 3.99207 | 2.00586 | 1.33521 | 5.9256 | 56.02 | -0.2426 | -0.058 | 0.1846 | 807.3695 | 0.073035 | -434.891029 | -434.884628 | -434.883684 | -434.921642 | 23.405 | NC1=CN=NC(F)=N1 | Nc1cnnc(F)n1 | false | CC1CCCC(C)C1 | c1cnncn1 | 114.083 | 24.1974 | -0.4071 | 4 | 1 |
74,784 | 3.22077 | 1.46643 | 1.43111 | 3.0742 | 70.43 | -0.2539 | -0.0177 | 0.2361 | 983.4542 | 0.125569 | -437.890218 | -437.883088 | -437.882144 | -437.921725 | 27.973 | CC1=CC2OC1OC2=N | CC1=CC2OC1OC2=N | true | CC1CC2CC1CC2C | N=C1OC2C=CC1O2 | 125.127 | 31.2297 | 0.66507 | 3 | 1 |
112,012 | 2.50845 | 1.42425 | 1.086 | 1.7193 | 82.98 | -0.2415 | 0.0026 | 0.244 | 1,212.9551 | 0.181744 | -387.090807 | -387.081801 | -387.080856 | -387.124357 | 34.514 | CCC1C=CC2OC12C | CCC1C=CC2OC12C | true | CCC1CCC2CC12C | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
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